1-[6-chloro-2-(4-methoxybenzoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylic acid

C24H23ClN2O4 — CID 70207963

IUPAC1-[6-chloro-2-(4-methoxybenzoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylic acid
SMILESCOc1ccc(C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2C2(C(=O)O)CCC2)cc1
InChIInChI=1S/C24H23ClN2O4/c1-31-16-6-3-14(4-7-16)22(28)27-12-9-17-18-13-15(25)5-8-19(18)26-20(17)21(27)24(23(29)30)10-2-11-24/h3-8,13,21,26H,2,9-12H2,1H3,(H,29,30)
InChIKeyDYSNJUMWGJQKGZ-UHFFFAOYSA-N
MW438.91 g/mol
LogP4.82
Rot. Bonds4

About 1-[6-chloro-2-(4-methoxybenzoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylic acid

1-[6-chloro-2-(4-methoxybenzoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylic acid (PubChem CID 70207963) has the molecular formula C24H23ClN2O4 and a molecular weight of 438.91 g/mol. Its IUPAC name is 1-[6-chloro-2-(4-methoxybenzoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[6-chloro-2-(4-methoxybenzoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylic acid
PubChem CID70207963
Molecular FormulaC24H23ClN2O4
Molecular Weight438.91 g/mol
Exact Mass438.13
IUPAC Name1-[6-chloro-2-(4-methoxybenzoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylic acid
SMILESCOc1ccc(C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2C2(C(=O)O)CCC2)cc1
InChIInChI=1S/C24H23ClN2O4/c1-31-16-6-3-14(4-7-16)22(28)27-12-9-17-18-13-15(25)5-8-19(18)26-20(17)21(27)24(23(29)30)10-2-11-24/h3-8,13,21,26H,2,9-12H2,1H3,(H,29,30)
InChIKeyDYSNJUMWGJQKGZ-UHFFFAOYSA-N
XLogP4.82
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.91
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[6-chloro-2-(4-methoxybenzoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-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

1-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)cyclopentane-1-carboxylic acid
CID 18317970
1-[6-chloro-2-(1H-imidazole-5-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylate
CID 18317870
(4-chlorophenyl) (1R)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 67986221
[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone
CID 1240692
1-[6-bromo-2-(1,2-oxazole-5-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylic acid
CID 70205154
butyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 143312855
(1S)-6-chloro-N-(2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92745501
[1-(1-aminoethyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 3845435
6-chloro-1-(4-methoxyphenyl)-2-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 171346230
(4-chlorophenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-fluorophenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-methoxyphenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate;(4-methylphenyl) 2-[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoacetate
CID 159135099
6-chloro-1-(4-fluorophenyl)-N-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920861
(3-methoxyphenyl)-(6-methoxy-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 164616850

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-2-(4-methoxybenzoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[6-chloro-2-(4-methoxybenzoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylic acid (CID 70207963) is 1-[6-chloro-2-(4-methoxybenzoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[6-chloro-2-(4-methoxybenzoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[6-chloro-2-(4-methoxybenzoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylic acid is COc1ccc(C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2C2(C(=O)O)CCC2)cc1.
What is the InChIKey of 1-[6-chloro-2-(4-methoxybenzoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylic acid?
The InChIKey is DYSNJUMWGJQKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O4/c1-31-16-6-3-14(4-7-16)22(28)27-12-9-17-18-13-15(25)5-8-19(18)26-20(17)21(27)24(23(29)30)10-2-11-24/h3-8,13,21,26H,2,9-12H2,1H3,(H,29,30).
What are the key properties of 1-[6-chloro-2-(4-methoxybenzoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylic acid?
1-[6-chloro-2-(4-methoxybenzoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylic acid has a molecular weight of 438.91 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-2-(4-methoxybenzoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 70207963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).