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3,4,7-trimethyl-2-(4-phenyl-1,4-diazepane-1-carbonyl)-1H-indole

ChemBase ID: 323287
Molecular Formular: C23H27N3O
Molecular Mass: 361.47998
Monoisotopic Mass: 361.2154125
SMILES and InChIs

SMILES:
c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CCN(c2ccccc2)CCC1
Canonical SMILES:
O=C(c1[nH]c2c(c1C)c(C)ccc2C)N1CCCN(CC1)c1ccccc1
InChI:
InChI=1S/C23H27N3O/c1-16-10-11-17(2)21-20(16)18(3)22(24-21)23(27)26-13-7-12-25(14-15-26)19-8-5-4-6-9-19/h4-6,8-11,24H,7,12-15H2,1-3H3
InChIKey:
BVDHFMJHBQYMDY-UHFFFAOYSA-N

Cite this record

CBID:323287 http://www.chembase.cn/molecule-323287.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4,7-trimethyl-2-(4-phenyl-1,4-diazepane-1-carbonyl)-1H-indole
IUPAC Traditional name
3,4,7-trimethyl-2-(4-phenyl-1,4-diazepane-1-carbonyl)-1H-indole
Synonyms
3,4,7-trimethyl-2-[(4-phenyl-1,4-diazepan-1-yl)carbonyl]-1H-indole

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.199547  H Acceptors
H Donor LogD (pH = 5.5) 4.545067 
LogD (pH = 7.4) 4.627309  Log P 4.628465 
Molar Refractivity 112.4314 cm3 Polarizability 42.92203 Å3
Polar Surface Area 39.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.02  LOG S -4.42 
Polar Surface Area 39.34 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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