methyl 13-cyclohexyl-6-[(3S)-3-methylpyrrolidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate

C31H34N2O3 — CID 143427262

IUPACmethyl 13-cyclohexyl-6-[(3S)-3-methylpyrrolidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CC[C@H](C)C1)=Cc1ccccc1-3
InChIInChI=1S/C31H34N2O3/c1-20-14-15-32(18-20)30(34)24-16-22-10-6-7-11-25(22)29-28(21-8-4-3-5-9-21)26-13-12-23(31(35)36-2)17-27(26)33(29)19-24/h6-7,10-13,16-17,20-21H,3-5,8-9,14-15,18-19H2,1-2H3/t20-/m0/s1
InChIKeyHOSWHJNETKOFEK-FQEVSTJZSA-N
MW482.62 g/mol
LogP6.41
Rot. Bonds3

About methyl 13-cyclohexyl-6-[(3S)-3-methylpyrrolidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate

methyl 13-cyclohexyl-6-[(3S)-3-methylpyrrolidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate (PubChem CID 143427262) has the molecular formula C31H34N2O3 and a molecular weight of 482.62 g/mol. Its IUPAC name is methyl 13-cyclohexyl-6-[(3S)-3-methylpyrrolidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate.

Molecular Properties

Compound Namemethyl 13-cyclohexyl-6-[(3S)-3-methylpyrrolidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
PubChem CID143427262
Molecular FormulaC31H34N2O3
Molecular Weight482.62 g/mol
Exact Mass482.26
IUPAC Namemethyl 13-cyclohexyl-6-[(3S)-3-methylpyrrolidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CC[C@H](C)C1)=Cc1ccccc1-3
InChIInChI=1S/C31H34N2O3/c1-20-14-15-32(18-20)30(34)24-16-22-10-6-7-11-25(22)29-28(21-8-4-3-5-9-21)26-13-12-23(31(35)36-2)17-27(26)33(29)19-24/h6-7,10-13,16-17,20-21H,3-5,8-9,14-15,18-19H2,1-2H3/t20-/m0/s1
InChIKeyHOSWHJNETKOFEK-FQEVSTJZSA-N
XLogP6.41
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.62
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 13-cyclohexyl-6-[(3S)-3-methylpyrrolidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate with MolForge

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Related Compounds

methyl 13-cyclohexyl-6-(4-phenylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 58765165
6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;ethane
CID 143427373
methyl 13-cyclohexyl-3-fluoro-6-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 16667262
methyl 3-chloro-13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 58677114
13-cyclohexyl-6-[(2S)-2-methylmorpholine-4-carbonyl]-N-(2-morpholin-4-ylethyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 71206738
6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-N-dimethylsulfinamoyloxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 89371650
13-cyclohexyl-N-hydroxy-6-(3-oxopiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 89371649
13-cyclohexyl-3-hydroxy-6-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 67109227
methyl 13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 24988620
dimethyl 13-cyclohexyl-4-methoxy-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate
CID 59682114
13-cyclohexyl-N-(dimethylsulfamoyl)-6-(6-oxo-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindole-2-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 16667163
methyl 13-cyclohexyl-6-oxo-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxylate
CID 58765241

Frequently Asked Questions

What is the IUPAC name of methyl 13-cyclohexyl-6-[(3S)-3-methylpyrrolidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
The IUPAC name of methyl 13-cyclohexyl-6-[(3S)-3-methylpyrrolidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate (CID 143427262) is methyl 13-cyclohexyl-6-[(3S)-3-methylpyrrolidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate.
What is the SMILES notation for methyl 13-cyclohexyl-6-[(3S)-3-methylpyrrolidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
The canonical SMILES for methyl 13-cyclohexyl-6-[(3S)-3-methylpyrrolidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CC[C@H](C)C1)=Cc1ccccc1-3.
What is the InChIKey of methyl 13-cyclohexyl-6-[(3S)-3-methylpyrrolidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
The InChIKey is HOSWHJNETKOFEK-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H34N2O3/c1-20-14-15-32(18-20)30(34)24-16-22-10-6-7-11-25(22)29-28(21-8-4-3-5-9-21)26-13-12-23(31(35)36-2)17-27(26)33(29)19-24/h6-7,10-13,16-17,20-21H,3-5,8-9,14-15,18-19H2,1-2H3/t20-/m0/s1.
What are the key properties of methyl 13-cyclohexyl-6-[(3S)-3-methylpyrrolidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?
methyl 13-cyclohexyl-6-[(3S)-3-methylpyrrolidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate has a molecular weight of 482.62 g/mol, XLogP of 6.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 13-cyclohexyl-6-[(3S)-3-methylpyrrolidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate is sourced from PubChem (CID 143427262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).