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4-({3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}methyl)-1,3-oxazolidin-2-one
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ChemBase ID:
122733
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Molecular Formular:
C16H21N3O2
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Molecular Mass:
287.35684
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Monoisotopic Mass:
287.16337693
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SMILES and InChIs
SMILES:
C1(=O)NC(CO1)Cc1cc2c(c[nH]c2cc1)CCN(C)C
Canonical SMILES:
CN(CCc1c[nH]c2c1cc(CC1COC(=O)N1)cc2)C
InChI:
InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)
InChIKey:
ULSDMUVEXKOYBU-UHFFFAOYSA-N
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Cite this record
CBID:122733 http://www.chembase.cn/molecule-122733.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-({3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}methyl)-1,3-oxazolidin-2-one
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IUPAC Traditional name
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4-({3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}methyl)-1,3-oxazolidin-2-one
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Synonyms
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4-((3-(2-(dimethylamino)ethyl)-1H-indol-5-yl)methyl)oxazolidin-2-one
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Zolmitriptan
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(4S)-4-[[3-[2-(Dimethylamino)ethyl]-1H-indol-5-yl]methyl-2-oxazolidinone
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BW-311C90
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Zomig
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Zolmitriptan
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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13.002183
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H Acceptors
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2
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H Donor
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2
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LogD (pH = 5.5)
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-1.3495891
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LogD (pH = 7.4)
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-0.08771248
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Log P
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2.0428753
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Molar Refractivity
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82.4392 cm3
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Polarizability
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32.885002 Å3
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Polar Surface Area
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57.36 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Glen, R.C., et al.: J. Med. Chem., 38, 3566 (1995)
- • Seaber, E., et al.: Brit. J. Clin. Pharmacol., 41, 141 (1995)
- • Tepper, S.J., et al.: Curr. Med. Res. Opin., 15, 254 (1999)
- • Pat. Coop. Treaty (WIPO), 1991, Wellcome, 91 18 897; CA, 116, 174136c, (synth, pharmacol)
- • Goadsby, P.J. et al., Headache, 1994, 34, 394, (pharmacol)
- • Glen, R.C. et al., J. Med. Chem., 1995, 38, 3566, (synth, pharmacol, sar)
- • Buckingham, J. et al., J. Med. Chem., 1995, 38, 3566-3580, (synth, pharmacol)
- • Dowson, A., Eur. Neurol., 1996, 36, 28-31, (pharmacol)
- • MacGregor, E.A. et al., Drugs of the Future, 1998, 34, 1027-1033
- • Spencer, C.M. et al., Drugs, 1999, 58, 347-374
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PATENTS
PATENTS
PubChem Patent
Google Patent