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N-[1-(furan-2-carbonyl)piperidin-3-yl]-2,3-dimethyl-1H-indole-7-carboxamide
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ChemBase ID:
321721
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Molecular Formular:
C21H23N3O3
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Molecular Mass:
365.42562
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Monoisotopic Mass:
365.17394161
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SMILES and InChIs
SMILES:
c12[nH]c(c(c2cccc1C(=O)NC1CN(C(=O)c2occc2)CCC1)C)C
Canonical SMILES:
O=C(c1ccco1)N1CCCC(C1)NC(=O)c1cccc2c1[nH]c(c2C)C
InChI:
InChI=1S/C21H23N3O3/c1-13-14(2)22-19-16(13)7-3-8-17(19)20(25)23-15-6-4-10-24(12-15)21(26)18-9-5-11-27-18/h3,5,7-9,11,15,22H,4,6,10,12H2,1-2H3,(H,23,25)
InChIKey:
AFXGVKUAZVOVCA-UHFFFAOYSA-N
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Cite this record
CBID:321721 http://www.chembase.cn/molecule-321721.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[1-(furan-2-carbonyl)piperidin-3-yl]-2,3-dimethyl-1H-indole-7-carboxamide
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IUPAC Traditional name
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N-[1-(furan-2-carbonyl)piperidin-3-yl]-2,3-dimethyl-1H-indole-7-carboxamide
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Synonyms
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N-[1-(2-furoyl)piperidin-3-yl]-2,3-dimethyl-1H-indole-7-carboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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14.884727
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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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2.4848313
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LogD (pH = 7.4)
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2.4848313
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Log P
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2.4848313
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Molar Refractivity
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103.8734 cm3
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Polarizability
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39.66889 Å3
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Polar Surface Area
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78.34 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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2
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Log P
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2.43
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LOG S
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-3.94
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Polar Surface Area
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78.34 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent