1-(6-benzyl-9-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-2-yl)ethanone;(3-chlorophenyl)-[6-[(3-methoxyphenyl)methyl]-1,3,4,5-tetrahydroazepino[4,3-b]indol-2-yl]methanone

C49H49ClN4O3 — CID 159857118

IUPAC1-(6-benzyl-9-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-2-yl)ethanone;(3-chlorophenyl)-[6-[(3-methoxyphenyl)methyl]-1,3,4,5-tetrahydroazepino[4,3-b]indol-2-yl]methanone
SMILESCC(=O)N1CCCc2c(c3cc(C)ccc3n2Cc2ccccc2)C1.COc1cccc(Cn2c3c(c4ccccc42)CN(C(=O)c2cccc(Cl)c2)CCC3)c1
InChIInChI=1S/C27H25ClN2O2.C22H24N2O/c1-32-22-10-4-7-19(15-22)17-30-25-12-3-2-11-23(25)24-18-29(14-6-13-26(24)30)27(31)20-8-5-9-21(28)16-20;1-16-10-11-22-19(13-16)20-15-23(17(2)25)12-6-9-21(20)24(22)14-18-7-4-3-5-8-18/h2-5,7-12,15-16H,6,13-14,17-18H2,1H3;3-5,7-8,10-11,13H,6,9,12,14-15H2,1-2H3
InChIKeyNQQZXJKVLAZXFS-UHFFFAOYSA-N
MW777.41 g/mol
LogP10.23
Rot. Bonds6

About 1-(6-benzyl-9-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-2-yl)ethanone;(3-chlorophenyl)-[6-[(3-methoxyphenyl)methyl]-1,3,4,5-tetrahydroazepino[4,3-b]indol-2-yl]methanone

1-(6-benzyl-9-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-2-yl)ethanone;(3-chlorophenyl)-[6-[(3-methoxyphenyl)methyl]-1,3,4,5-tetrahydroazepino[4,3-b]indol-2-yl]methanone (PubChem CID 159857118) has the molecular formula C49H49ClN4O3 and a molecular weight of 777.41 g/mol. Its IUPAC name is 1-(6-benzyl-9-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-2-yl)ethanone;(3-chlorophenyl)-[6-[(3-methoxyphenyl)methyl]-1,3,4,5-tetrahydroazepino[4,3-b]indol-2-yl]methanone.

Molecular Properties

Compound Name1-(6-benzyl-9-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-2-yl)ethanone;(3-chlorophenyl)-[6-[(3-methoxyphenyl)methyl]-1,3,4,5-tetrahydroazepino[4,3-b]indol-2-yl]methanone
PubChem CID159857118
Molecular FormulaC49H49ClN4O3
Molecular Weight777.41 g/mol
Exact Mass776.35
IUPAC Name1-(6-benzyl-9-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-2-yl)ethanone;(3-chlorophenyl)-[6-[(3-methoxyphenyl)methyl]-1,3,4,5-tetrahydroazepino[4,3-b]indol-2-yl]methanone
SMILESCC(=O)N1CCCc2c(c3cc(C)ccc3n2Cc2ccccc2)C1.COc1cccc(Cn2c3c(c4ccccc42)CN(C(=O)c2cccc(Cl)c2)CCC3)c1
InChIInChI=1S/C27H25ClN2O2.C22H24N2O/c1-32-22-10-4-7-19(15-22)17-30-25-12-3-2-11-23(25)24-18-29(14-6-13-26(24)30)27(31)20-8-5-9-21(28)16-20;1-16-10-11-22-19(13-16)20-15-23(17(2)25)12-6-9-21(20)24(22)14-18-7-4-3-5-8-18/h2-5,7-12,15-16H,6,13-14,17-18H2,1H3;3-5,7-8,10-11,13H,6,9,12,14-15H2,1-2H3
InChIKeyNQQZXJKVLAZXFS-UHFFFAOYSA-N
XLogP10.23
TPSA59.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.41
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 1-(6-benzyl-9-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-2-yl)ethanone;(3-chlorophenyl)-[6-[(3-methoxyphenyl)methyl]-1,3,4,5-tetrahydroazepino[4,3-b]indol-2-yl]methanone with MolForge

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Related Compounds

4-(2-benzoyl-9-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)butanoic acid
CID 143634258
4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-methylbenzamide
CID 70800165
[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 134001201
4-[(2-acetyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]-N-methylbenzamide;amino 4-[(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzoate;4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-methylbenzamide;1-[4-[(2-methyl-8-pyrrolidin-1-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]ethanone
CID 159054339
2-benzyl-9-[(3-methoxyphenyl)methyl]-3,4-dihydropyrido[3,4-b]indole-1-thione
CID 89188498
[1-[(3-methoxyphenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindol-2-yl]-pyrrolidin-1-ylmethanone
CID 42789667
1-(5-benzyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one
CID 42883294
8-methyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid
CID 70843060
2-[7-chloro-2-(3-chlorobenzoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11545863
(3-chlorophenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4744245
2,9-dimethyl-6-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole
CID 58159614
5-chloro-3-(2,5-dioxopyrrolidin-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 159208922

Frequently Asked Questions

What is the IUPAC name of 1-(6-benzyl-9-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-2-yl)ethanone;(3-chlorophenyl)-[6-[(3-methoxyphenyl)methyl]-1,3,4,5-tetrahydroazepino[4,3-b]indol-2-yl]methanone?
The IUPAC name of 1-(6-benzyl-9-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-2-yl)ethanone;(3-chlorophenyl)-[6-[(3-methoxyphenyl)methyl]-1,3,4,5-tetrahydroazepino[4,3-b]indol-2-yl]methanone (CID 159857118) is 1-(6-benzyl-9-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-2-yl)ethanone;(3-chlorophenyl)-[6-[(3-methoxyphenyl)methyl]-1,3,4,5-tetrahydroazepino[4,3-b]indol-2-yl]methanone.
What is the SMILES notation for 1-(6-benzyl-9-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-2-yl)ethanone;(3-chlorophenyl)-[6-[(3-methoxyphenyl)methyl]-1,3,4,5-tetrahydroazepino[4,3-b]indol-2-yl]methanone?
The canonical SMILES for 1-(6-benzyl-9-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-2-yl)ethanone;(3-chlorophenyl)-[6-[(3-methoxyphenyl)methyl]-1,3,4,5-tetrahydroazepino[4,3-b]indol-2-yl]methanone is CC(=O)N1CCCc2c(c3cc(C)ccc3n2Cc2ccccc2)C1.COc1cccc(Cn2c3c(c4ccccc42)CN(C(=O)c2cccc(Cl)c2)CCC3)c1.
What is the InChIKey of 1-(6-benzyl-9-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-2-yl)ethanone;(3-chlorophenyl)-[6-[(3-methoxyphenyl)methyl]-1,3,4,5-tetrahydroazepino[4,3-b]indol-2-yl]methanone?
The InChIKey is NQQZXJKVLAZXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O2.C22H24N2O/c1-32-22-10-4-7-19(15-22)17-30-25-12-3-2-11-23(25)24-18-29(14-6-13-26(24)30)27(31)20-8-5-9-21(28)16-20;1-16-10-11-22-19(13-16)20-15-23(17(2)25)12-6-9-21(20)24(22)14-18-7-4-3-5-8-18/h2-5,7-12,15-16H,6,13-14,17-18H2,1H3;3-5,7-8,10-11,13H,6,9,12,14-15H2,1-2H3.
What are the key properties of 1-(6-benzyl-9-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-2-yl)ethanone;(3-chlorophenyl)-[6-[(3-methoxyphenyl)methyl]-1,3,4,5-tetrahydroazepino[4,3-b]indol-2-yl]methanone?
1-(6-benzyl-9-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-2-yl)ethanone;(3-chlorophenyl)-[6-[(3-methoxyphenyl)methyl]-1,3,4,5-tetrahydroazepino[4,3-b]indol-2-yl]methanone has a molecular weight of 777.41 g/mol, XLogP of 10.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-benzyl-9-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-2-yl)ethanone;(3-chlorophenyl)-[6-[(3-methoxyphenyl)methyl]-1,3,4,5-tetrahydroazepino[4,3-b]indol-2-yl]methanone is sourced from PubChem (CID 159857118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).