2-[formyl-[1-(3-methylbutyl)indol-3-yl]amino]benzoic acid

C21H22N2O3 — CID 175137312

IUPAC2-[formyl-[1-(3-methylbutyl)indol-3-yl]amino]benzoic acid
SMILESCC(C)CCn1cc(N(C=O)c2ccccc2C(=O)O)c2ccccc21
InChIInChI=1S/C21H22N2O3/c1-15(2)11-12-22-13-20(16-7-3-5-9-18(16)22)23(14-24)19-10-6-4-8-17(19)21(25)26/h3-10,13-15H,11-12H2,1-2H3,(H,25,26)
InChIKeyNBTAOESKZBPJQB-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.68
Rot. Bonds7

About 2-[formyl-[1-(3-methylbutyl)indol-3-yl]amino]benzoic acid

2-[formyl-[1-(3-methylbutyl)indol-3-yl]amino]benzoic acid (PubChem CID 175137312) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[formyl-[1-(3-methylbutyl)indol-3-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[formyl-[1-(3-methylbutyl)indol-3-yl]amino]benzoic acid
PubChem CID175137312
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name2-[formyl-[1-(3-methylbutyl)indol-3-yl]amino]benzoic acid
SMILESCC(C)CCn1cc(N(C=O)c2ccccc2C(=O)O)c2ccccc21
InChIInChI=1S/C21H22N2O3/c1-15(2)11-12-22-13-20(16-7-3-5-9-18(16)22)23(14-24)19-10-6-4-8-17(19)21(25)26/h3-10,13-15H,11-12H2,1-2H3,(H,25,26)
InChIKeyNBTAOESKZBPJQB-UHFFFAOYSA-N
XLogP4.68
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[formyl-[1-(3-methylbutyl)indol-3-yl]amino]benzoic 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

2-[4-[1-(3-methylbutyl)indol-3-yl]piperidin-1-yl]benzoic acid
CID 141032395
ethyl 1-(3-methylbutyl)-4-oxoquinoline-3-carboxylate
CID 11580110
2-[methyl(3-methylbutyl)amino]benzoic acid
CID 61428885
1-(3-methylbutyl)-2-oxoquinoline-4-carboxylic acid
CID 10015416
1-(2-propan-2-yloxyethyl)indole-3-carboxylic acid
CID 54957599
(3-iodophenyl)-[1-(3-methylbutyl)indol-3-yl]methanone
CID 170857321
4-[3-(4-methylpentyl)indol-1-yl]butanoic acid
CID 57168654
1-(2-ethylsulfonylethyl)indole-3-carboxylic acid
CID 43807959
2-[2-methylpropyl(pentan-3-yl)amino]benzoic acid
CID 79483064
[1-(4-methylpentyl)indol-3-yl]methanol
CID 83158381
3-(3-methylbutyl)benzimidazole-4-carboxylic acid
CID 112577077
1-(carboxymethyl)indole-3-carboxylic acid
CID 14914502

Frequently Asked Questions

What is the IUPAC name of 2-[formyl-[1-(3-methylbutyl)indol-3-yl]amino]benzoic acid?
The IUPAC name of 2-[formyl-[1-(3-methylbutyl)indol-3-yl]amino]benzoic acid (CID 175137312) is 2-[formyl-[1-(3-methylbutyl)indol-3-yl]amino]benzoic acid.
What is the SMILES notation for 2-[formyl-[1-(3-methylbutyl)indol-3-yl]amino]benzoic acid?
The canonical SMILES for 2-[formyl-[1-(3-methylbutyl)indol-3-yl]amino]benzoic acid is CC(C)CCn1cc(N(C=O)c2ccccc2C(=O)O)c2ccccc21.
What is the InChIKey of 2-[formyl-[1-(3-methylbutyl)indol-3-yl]amino]benzoic acid?
The InChIKey is NBTAOESKZBPJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-15(2)11-12-22-13-20(16-7-3-5-9-18(16)22)23(14-24)19-10-6-4-8-17(19)21(25)26/h3-10,13-15H,11-12H2,1-2H3,(H,25,26).
What are the key properties of 2-[formyl-[1-(3-methylbutyl)indol-3-yl]amino]benzoic acid?
2-[formyl-[1-(3-methylbutyl)indol-3-yl]amino]benzoic acid has a molecular weight of 350.42 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[formyl-[1-(3-methylbutyl)indol-3-yl]amino]benzoic acid is sourced from PubChem (CID 175137312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).