9-[(3-chlorophenyl)methyl]-1-propan-2-ylpyrido[3,4-b]indole-3-carboxylic acid

C22H19ClN2O2 — CID 141321441

IUPAC9-[(3-chlorophenyl)methyl]-1-propan-2-ylpyrido[3,4-b]indole-3-carboxylic acid
SMILESCC(C)c1nc(C(=O)O)cc2c3ccccc3n(Cc3cccc(Cl)c3)c12
InChIInChI=1S/C22H19ClN2O2/c1-13(2)20-21-17(11-18(24-20)22(26)27)16-8-3-4-9-19(16)25(21)12-14-6-5-7-15(23)10-14/h3-11,13H,12H2,1-2H3,(H,26,27)
InChIKeyXPOZOTXADPKPJS-UHFFFAOYSA-N
MW378.86 g/mol
LogP5.71
Rot. Bonds4

About 9-[(3-chlorophenyl)methyl]-1-propan-2-ylpyrido[3,4-b]indole-3-carboxylic acid

9-[(3-chlorophenyl)methyl]-1-propan-2-ylpyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 141321441) has the molecular formula C22H19ClN2O2 and a molecular weight of 378.86 g/mol. Its IUPAC name is 9-[(3-chlorophenyl)methyl]-1-propan-2-ylpyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name9-[(3-chlorophenyl)methyl]-1-propan-2-ylpyrido[3,4-b]indole-3-carboxylic acid
PubChem CID141321441
Molecular FormulaC22H19ClN2O2
Molecular Weight378.86 g/mol
Exact Mass378.11
IUPAC Name9-[(3-chlorophenyl)methyl]-1-propan-2-ylpyrido[3,4-b]indole-3-carboxylic acid
SMILESCC(C)c1nc(C(=O)O)cc2c3ccccc3n(Cc3cccc(Cl)c3)c12
InChIInChI=1S/C22H19ClN2O2/c1-13(2)20-21-17(11-18(24-20)22(26)27)16-8-3-4-9-19(16)25(21)12-14-6-5-7-15(23)10-14/h3-11,13H,12H2,1-2H3,(H,26,27)
InChIKeyXPOZOTXADPKPJS-UHFFFAOYSA-N
XLogP5.71
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.86
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 9-[(3-chlorophenyl)methyl]-1-propan-2-ylpyrido[3,4-b]indole-3-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

9-benzyl-1-propylpyrido[3,4-b]indole-3-carboxylic acid
CID 11314575
1-[(3-chlorophenyl)methyl]indole-2-carboxylic acid
CID 22310877
1-[6-[3-carboxy-9-[(4-methylphenyl)methyl]pyrido[3,4-b]indol-1-yl]hexyl]-9-[(4-methylphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid
CID 174938349
9-[(3-chlorophenyl)methyl]-1-(2-methylpropyl)pyrido[3,4-b]indole
CID 175287201
N-benzyl-2-[5-[(3-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide
CID 20892257
2-[5-[(3-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-methylacetamide
CID 20892279
methyl 2-[5-[(3-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetate
CID 6623251
N-butan-2-yl-2-[3-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 46925312
9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indole
CID 141321511
5-[(3-chlorophenyl)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)pyridazino[4,5-b]indol-4-one
CID 20892251
5-[9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]-1,3-oxazole
CID 169225785
N-benzyl-2-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylacetamide
CID 46347404

Frequently Asked Questions

What is the IUPAC name of 9-[(3-chlorophenyl)methyl]-1-propan-2-ylpyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 9-[(3-chlorophenyl)methyl]-1-propan-2-ylpyrido[3,4-b]indole-3-carboxylic acid (CID 141321441) is 9-[(3-chlorophenyl)methyl]-1-propan-2-ylpyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 9-[(3-chlorophenyl)methyl]-1-propan-2-ylpyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 9-[(3-chlorophenyl)methyl]-1-propan-2-ylpyrido[3,4-b]indole-3-carboxylic acid is CC(C)c1nc(C(=O)O)cc2c3ccccc3n(Cc3cccc(Cl)c3)c12.
What is the InChIKey of 9-[(3-chlorophenyl)methyl]-1-propan-2-ylpyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is XPOZOTXADPKPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O2/c1-13(2)20-21-17(11-18(24-20)22(26)27)16-8-3-4-9-19(16)25(21)12-14-6-5-7-15(23)10-14/h3-11,13H,12H2,1-2H3,(H,26,27).
What are the key properties of 9-[(3-chlorophenyl)methyl]-1-propan-2-ylpyrido[3,4-b]indole-3-carboxylic acid?
9-[(3-chlorophenyl)methyl]-1-propan-2-ylpyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 378.86 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3-chlorophenyl)methyl]-1-propan-2-ylpyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 141321441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).