9-benzyl-1-propylpyrido[3,4-b]indole-3-carboxylic acid

C22H20N2O2 — CID 11314575

IUPAC9-benzyl-1-propylpyrido[3,4-b]indole-3-carboxylic acid
SMILESCCCc1nc(C(=O)O)cc2c3ccccc3n(Cc3ccccc3)c12
InChIInChI=1S/C22H20N2O2/c1-2-8-18-21-17(13-19(23-18)22(25)26)16-11-6-7-12-20(16)24(21)14-15-9-4-3-5-10-15/h3-7,9-13H,2,8,14H2,1H3,(H,25,26)
InChIKeyMLGWZEANOVCQGE-UHFFFAOYSA-N
MW344.41 g/mol
LogP4.89
Rot. Bonds5

About 9-benzyl-1-propylpyrido[3,4-b]indole-3-carboxylic acid

9-benzyl-1-propylpyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 11314575) has the molecular formula C22H20N2O2 and a molecular weight of 344.41 g/mol. Its IUPAC name is 9-benzyl-1-propylpyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name9-benzyl-1-propylpyrido[3,4-b]indole-3-carboxylic acid
PubChem CID11314575
Molecular FormulaC22H20N2O2
Molecular Weight344.41 g/mol
Exact Mass344.15
IUPAC Name9-benzyl-1-propylpyrido[3,4-b]indole-3-carboxylic acid
SMILESCCCc1nc(C(=O)O)cc2c3ccccc3n(Cc3ccccc3)c12
InChIInChI=1S/C22H20N2O2/c1-2-8-18-21-17(13-19(23-18)22(25)26)16-11-6-7-12-20(16)24(21)14-15-9-4-3-5-10-15/h3-7,9-13H,2,8,14H2,1H3,(H,25,26)
InChIKeyMLGWZEANOVCQGE-UHFFFAOYSA-N
XLogP4.89
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 9-benzyl-1-propylpyrido[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

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-propan-2-ylpyrido[3,4-b]indole-3-carboxylic acid
CID 141321441
S-[(9-benzyl-1-methylpyrido[3,4-b]indole-3-carbonyl)amino] benzenecarbothioate
CID 171777211
butyl 9-benzylpyrido[3,4-b]indole-3-carboxylate
CID 23112865
(9-benzylpyrido[3,4-b]indol-3-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 72721233
benzyl 9-benzylpyrido[3,4-b]indole-3-carboxylate
CID 11639750
1-(5-benzylindolo[3,2-b]indol-10-yl)ethanone
CID 563323
3-benzyl-5-(hydroxymethyl)-2-propylimidazole-4-carboxylic acid
CID 139830374
ethyl 5-benzyl-4-(hydroxymethyl)pyrimido[5,4-b]indole-2-carboxylate
CID 134840109
4-[(1-methylpyrido[3,4-b]indol-9-yl)methyl]benzoic acid
CID 143936876
(9-benzyl-2-ethylpyrido[2,3-b]indol-3-yl)-(4-bromophenyl)methanone
CID 15500836
dimethyl 11-benzylindolizino[8,7-b]indole-2,5-dicarboxylate
CID 46894226

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-1-propylpyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 9-benzyl-1-propylpyrido[3,4-b]indole-3-carboxylic acid (CID 11314575) is 9-benzyl-1-propylpyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 9-benzyl-1-propylpyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 9-benzyl-1-propylpyrido[3,4-b]indole-3-carboxylic acid is CCCc1nc(C(=O)O)cc2c3ccccc3n(Cc3ccccc3)c12.
What is the InChIKey of 9-benzyl-1-propylpyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is MLGWZEANOVCQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2/c1-2-8-18-21-17(13-19(23-18)22(25)26)16-11-6-7-12-20(16)24(21)14-15-9-4-3-5-10-15/h3-7,9-13H,2,8,14H2,1H3,(H,25,26).
What are the key properties of 9-benzyl-1-propylpyrido[3,4-b]indole-3-carboxylic acid?
9-benzyl-1-propylpyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 344.41 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-1-propylpyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 11314575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).