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164280605 molecular structure
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4-(1H-indole-3-carbonyl)-7,8-dimethoxy-3-methyl-2,3-dihydro-1H-3-benzazepine

ChemBase ID: 224695
Molecular Formular: C22H22N2O3
Molecular Mass: 362.42168
Monoisotopic Mass: 362.16304257
SMILES and InChIs

SMILES:
c1(C(=O)C2=Cc3c(cc(c(c3)OC)OC)CCN2C)c[nH]c2c1cccc2
Canonical SMILES:
COc1cc2C=C(N(CCc2cc1OC)C)C(=O)c1c[nH]c2c1cccc2
InChI:
InChI=1S/C22H22N2O3/c1-24-9-8-14-11-20(26-2)21(27-3)12-15(14)10-19(24)22(25)17-13-23-18-7-5-4-6-16(17)18/h4-7,10-13,23H,8-9H2,1-3H3
InChIKey:
XSOGOONZJUPNFF-UHFFFAOYSA-N

Cite this record

CBID:224695 http://www.chembase.cn/molecule-224695.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(1H-indole-3-carbonyl)-7,8-dimethoxy-3-methyl-2,3-dihydro-1H-3-benzazepine
IUPAC Traditional name
2-(1H-indole-3-carbonyl)-7,8-dimethoxy-3-methyl-4,5-dihydro-3-benzazepine
PubChem SID
164280605
PubChem CID
52905214

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52905214 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.18588  H Acceptors
H Donor LogD (pH = 5.5) 3.3486094 
LogD (pH = 7.4) 3.373101  Log P 3.373423 
Molar Refractivity 107.8937 cm3 Polarizability 41.44322 Å3
Polar Surface Area 54.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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