4-(2-benzoyl-9-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)butanoic acid

C24H26N2O3 — CID 143634258

IUPAC4-(2-benzoyl-9-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)butanoic acid
SMILESCc1ccc2c(c1)c1c(n2CCCC(=O)O)CCCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C24H26N2O3/c1-17-11-12-22-19(15-17)20-16-25(24(29)18-7-3-2-4-8-18)13-5-9-21(20)26(22)14-6-10-23(27)28/h2-4,7-8,11-12,15H,5-6,9-10,13-14,16H2,1H3,(H,27,28)
InChIKeyMSXQDGTYGRHMFL-UHFFFAOYSA-N
MW390.48 g/mol
LogP4.40
Rot. Bonds5

About 4-(2-benzoyl-9-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)butanoic acid

4-(2-benzoyl-9-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)butanoic acid (PubChem CID 143634258) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is 4-(2-benzoyl-9-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)butanoic acid.

Molecular Properties

Compound Name4-(2-benzoyl-9-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)butanoic acid
PubChem CID143634258
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name4-(2-benzoyl-9-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)butanoic acid
SMILESCc1ccc2c(c1)c1c(n2CCCC(=O)O)CCCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C24H26N2O3/c1-17-11-12-22-19(15-17)20-16-25(24(29)18-7-3-2-4-8-18)13-5-9-21(20)26(22)14-6-10-23(27)28/h2-4,7-8,11-12,15H,5-6,9-10,13-14,16H2,1H3,(H,27,28)
InChIKeyMSXQDGTYGRHMFL-UHFFFAOYSA-N
XLogP4.40
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2-benzoyl-9-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)butanoic 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-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propanoic acid
CID 82499865
8-methyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid
CID 70843060
methyl 5-(2-benzoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)pentanoate
CID 175679386
[4-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 131744244
2-[8-methyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11688956
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
4-(3-chloro-6-methylcarbazol-9-yl)butanoic acid
CID 118697828
ethyl 2-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)acetate
CID 58159547
3-(7-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propanoic acid
CID 82499867
N-methyl-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-1-amine
CID 176964378
9-butyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
CID 83946769
2-ethoxycarbonyl-5-(3-hydroxypropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid
CID 112719792

Frequently Asked Questions

What is the IUPAC name of 4-(2-benzoyl-9-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)butanoic acid?
The IUPAC name of 4-(2-benzoyl-9-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)butanoic acid (CID 143634258) is 4-(2-benzoyl-9-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)butanoic acid.
What is the SMILES notation for 4-(2-benzoyl-9-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)butanoic acid?
The canonical SMILES for 4-(2-benzoyl-9-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)butanoic acid is Cc1ccc2c(c1)c1c(n2CCCC(=O)O)CCCN(C(=O)c2ccccc2)C1.
What is the InChIKey of 4-(2-benzoyl-9-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)butanoic acid?
The InChIKey is MSXQDGTYGRHMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-17-11-12-22-19(15-17)20-16-25(24(29)18-7-3-2-4-8-18)13-5-9-21(20)26(22)14-6-10-23(27)28/h2-4,7-8,11-12,15H,5-6,9-10,13-14,16H2,1H3,(H,27,28).
What are the key properties of 4-(2-benzoyl-9-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)butanoic acid?
4-(2-benzoyl-9-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)butanoic acid has a molecular weight of 390.48 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzoyl-9-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)butanoic acid is sourced from PubChem (CID 143634258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).