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164280714 molecular structure
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7,8-dimethoxy-4-(5-methoxy-2-methyl-1H-indole-3-carbonyl)-2,2,3-trimethyl-2,3-dihydro-1H-3-benzazepine

ChemBase ID: 224804
Molecular Formular: C26H30N2O4
Molecular Mass: 434.5274
Monoisotopic Mass: 434.22055745
SMILES and InChIs

SMILES:
C1(=Cc2c(CC(N1C)(C)C)cc(c(c2)OC)OC)C(=O)c1c([nH]c2c1cc(cc2)OC)C
Canonical SMILES:
COc1ccc2c(c1)c(c([nH]2)C)C(=O)C1=Cc2cc(OC)c(cc2CC(N1C)(C)C)OC
InChI:
InChI=1S/C26H30N2O4/c1-15-24(19-13-18(30-5)8-9-20(19)27-15)25(29)21-10-16-11-22(31-6)23(32-7)12-17(16)14-26(2,3)28(21)4/h8-13,27H,14H2,1-7H3
InChIKey:
XWAPTNKFGVKRBD-UHFFFAOYSA-N

Cite this record

CBID:224804 http://www.chembase.cn/molecule-224804.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7,8-dimethoxy-4-(5-methoxy-2-methyl-1H-indole-3-carbonyl)-2,2,3-trimethyl-2,3-dihydro-1H-3-benzazepine
IUPAC Traditional name
7,8-dimethoxy-4-(5-methoxy-2-methyl-1H-indole-3-carbonyl)-2,2,3-trimethyl-1H-3-benzazepine
PubChem SID
164280714
PubChem CID
52905332

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52905332 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.690134  H Acceptors
H Donor LogD (pH = 5.5) 4.035933 
LogD (pH = 7.4) 4.111412  Log P 4.112465 
Molar Refractivity 128.5636 cm3 Polarizability 49.397438 Å3
Polar Surface Area 63.79 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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