3-benzoyl-2-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylic acid

C21H18N2O3 — CID 68994218

IUPAC3-benzoyl-2-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylic acid
SMILESCC1Cc2c([nH]c3ccccc23)C(C(=O)O)=CN1C(=O)c1ccccc1
InChIInChI=1S/C21H18N2O3/c1-13-11-16-15-9-5-6-10-18(15)22-19(16)17(21(25)26)12-23(13)20(24)14-7-3-2-4-8-14/h2-10,12-13,22H,11H2,1H3,(H,25,26)
InChIKeyXQYPLERXFNHLRW-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.68
Rot. Bonds2

About 3-benzoyl-2-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylic acid

3-benzoyl-2-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylic acid (PubChem CID 68994218) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-benzoyl-2-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylic acid.

Molecular Properties

Compound Name3-benzoyl-2-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylic acid
PubChem CID68994218
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name3-benzoyl-2-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylic acid
SMILESCC1Cc2c([nH]c3ccccc23)C(C(=O)O)=CN1C(=O)c1ccccc1
InChIInChI=1S/C21H18N2O3/c1-13-11-16-15-9-5-6-10-18(15)22-19(16)17(21(25)26)12-23(13)20(24)14-7-3-2-4-8-14/h2-10,12-13,22H,11H2,1H3,(H,25,26)
InChIKeyXQYPLERXFNHLRW-UHFFFAOYSA-N
XLogP3.68
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-benzoyl-2-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-benzoyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
CID 141180163
2,6-dihydro-1H-azepino[4,5-b]indole-3,5-dicarboxylic acid
CID 90862980
1,2,3,6-tetrahydroazepino[4,5-b]indole-2,5-dicarboxylic acid
CID 66768541
diethyl (2S)-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-2,5-dicarboxylate
CID 66640662
ethyl 3-(4-benzoylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640269
benzoic acid;9H-carbazole
CID 162147282
[1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 46359950
(4-fluorobenzoyl) 2-methyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 87670471
8-methyl-5-phenyl-3,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-6-one
CID 10687652
2-benzoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid
CID 146036440
11,22-diazapentacyclo[13.7.0.04,12.05,10.016,21]docosa-1(15),2,4(12),5,7,9,13,16,18,20-decaene-2,13-dicarboxylic acid
CID 73198810
2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
CID 83756423

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-2-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylic acid?
The IUPAC name of 3-benzoyl-2-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylic acid (CID 68994218) is 3-benzoyl-2-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylic acid.
What is the SMILES notation for 3-benzoyl-2-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylic acid?
The canonical SMILES for 3-benzoyl-2-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylic acid is CC1Cc2c([nH]c3ccccc23)C(C(=O)O)=CN1C(=O)c1ccccc1.
What is the InChIKey of 3-benzoyl-2-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylic acid?
The InChIKey is XQYPLERXFNHLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-13-11-16-15-9-5-6-10-18(15)22-19(16)17(21(25)26)12-23(13)20(24)14-7-3-2-4-8-14/h2-10,12-13,22H,11H2,1H3,(H,25,26).
What are the key properties of 3-benzoyl-2-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylic acid?
3-benzoyl-2-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylic acid has a molecular weight of 346.39 g/mol, XLogP of 3.68, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-2-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylic acid is sourced from PubChem (CID 68994218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).