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164280800 molecular structure
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4-(5-chloro-2-methyl-1H-indole-3-carbonyl)-7,8-dimethoxy-2,2,3-trimethyl-2,3-dihydro-1H-3-benzazepine

ChemBase ID: 224890
Molecular Formular: C25H27ClN2O3
Molecular Mass: 438.94648
Monoisotopic Mass: 438.17102041
SMILES and InChIs

SMILES:
C1(=Cc2c(CC(N1C)(C)C)cc(c(c2)OC)OC)C(=O)c1c([nH]c2c1cc(cc2)Cl)C
Canonical SMILES:
COc1cc2C=C(C(=O)c3c(C)[nH]c4c3cc(Cl)cc4)N(C(Cc2cc1OC)(C)C)C
InChI:
InChI=1S/C25H27ClN2O3/c1-14-23(18-12-17(26)7-8-19(18)27-14)24(29)20-9-15-10-21(30-5)22(31-6)11-16(15)13-25(2,3)28(20)4/h7-12,27H,13H2,1-6H3
InChIKey:
RQZXAPZULVDSBX-UHFFFAOYSA-N

Cite this record

CBID:224890 http://www.chembase.cn/molecule-224890.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(5-chloro-2-methyl-1H-indole-3-carbonyl)-7,8-dimethoxy-2,2,3-trimethyl-2,3-dihydro-1H-3-benzazepine
IUPAC Traditional name
4-(5-chloro-2-methyl-1H-indole-3-carbonyl)-7,8-dimethoxy-2,2,3-trimethyl-1H-3-benzazepine
PubChem SID
164280800
PubChem CID
52905424

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52905424 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.328685  H Acceptors
H Donor LogD (pH = 5.5) 4.8012824 
LogD (pH = 7.4) 4.8731823  Log P 4.874181 
Molar Refractivity 126.9052 cm3 Polarizability 48.737064 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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