5-[(2-indol-1-ylacetyl)amino]-2,4-dimethylbenzoic acid

C19H18N2O3 — CID 138043722

IUPAC5-[(2-indol-1-ylacetyl)amino]-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(C(=O)O)cc1NC(=O)Cn1ccc2ccccc21
InChIInChI=1S/C19H18N2O3/c1-12-9-13(2)16(10-15(12)19(23)24)20-18(22)11-21-8-7-14-5-3-4-6-17(14)21/h3-10H,11H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyWETNMPXANVMWAA-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.60
Rot. Bonds4

About 5-[(2-indol-1-ylacetyl)amino]-2,4-dimethylbenzoic acid

5-[(2-indol-1-ylacetyl)amino]-2,4-dimethylbenzoic acid (PubChem CID 138043722) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 5-[(2-indol-1-ylacetyl)amino]-2,4-dimethylbenzoic acid.

Molecular Properties

Compound Name5-[(2-indol-1-ylacetyl)amino]-2,4-dimethylbenzoic acid
PubChem CID138043722
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name5-[(2-indol-1-ylacetyl)amino]-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(C(=O)O)cc1NC(=O)Cn1ccc2ccccc21
InChIInChI=1S/C19H18N2O3/c1-12-9-13(2)16(10-15(12)19(23)24)20-18(22)11-21-8-7-14-5-3-4-6-17(14)21/h3-10H,11H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyWETNMPXANVMWAA-UHFFFAOYSA-N
XLogP3.60
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(2-indol-1-ylacetyl)amino]carbamoyl]benzoic acid
CID 17080252
N-(3-amino-2-methylphenyl)-2-indol-1-ylacetamide
CID 43247265
N-(4-bromo-3-methylphenyl)-2-indol-1-ylacetamide
CID 4058006
N-(2-ethoxy-4-methylphenyl)-2-indol-1-ylacetamide
CID 87047149
N-(2-amino-6-methylphenyl)-2-indol-1-ylacetamide
CID 43376298
2-[(2-indol-1-ylacetyl)amino]butanoic acid
CID 119223861
N-(2-amino-5-fluorophenyl)-2-indol-1-ylacetamide
CID 43611958
N'-acetyl-2-indol-1-ylacetohydrazide
CID 4587603
N-tert-butyl-2-indol-1-ylacetamide
CID 47348922
N'-(2-indol-1-ylacetyl)-2-phenylacetohydrazide
CID 17080293
2-indol-1-yl-N-[2-methyl-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]acetamide
CID 121024809
N-(cyanomethyl)-2-indol-1-ylacetamide
CID 55220475

Frequently Asked Questions

What is the IUPAC name of 5-[(2-indol-1-ylacetyl)amino]-2,4-dimethylbenzoic acid?
The IUPAC name of 5-[(2-indol-1-ylacetyl)amino]-2,4-dimethylbenzoic acid (CID 138043722) is 5-[(2-indol-1-ylacetyl)amino]-2,4-dimethylbenzoic acid.
What is the SMILES notation for 5-[(2-indol-1-ylacetyl)amino]-2,4-dimethylbenzoic acid?
The canonical SMILES for 5-[(2-indol-1-ylacetyl)amino]-2,4-dimethylbenzoic acid is Cc1cc(C)c(C(=O)O)cc1NC(=O)Cn1ccc2ccccc21.
What is the InChIKey of 5-[(2-indol-1-ylacetyl)amino]-2,4-dimethylbenzoic acid?
The InChIKey is WETNMPXANVMWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-12-9-13(2)16(10-15(12)19(23)24)20-18(22)11-21-8-7-14-5-3-4-6-17(14)21/h3-10H,11H2,1-2H3,(H,20,22)(H,23,24).
What are the key properties of 5-[(2-indol-1-ylacetyl)amino]-2,4-dimethylbenzoic acid?
5-[(2-indol-1-ylacetyl)amino]-2,4-dimethylbenzoic acid has a molecular weight of 322.36 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-indol-1-ylacetyl)amino]-2,4-dimethylbenzoic acid is sourced from PubChem (CID 138043722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).