3-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid

C18H15BrN2O3 — CID 156601289

IUPAC3-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESCc1ccc(NC(=O)Cc2c(C(=O)O)[nH]c3ccccc23)c(Br)c1
InChIInChI=1S/C18H15BrN2O3/c1-10-6-7-15(13(19)8-10)20-16(22)9-12-11-4-2-3-5-14(11)21-17(12)18(23)24/h2-8,21H,9H2,1H3,(H,20,22)(H,23,24)
InChIKeyXSYFPKGPJCUCMK-UHFFFAOYSA-N
MW387.23 g/mol
LogP4.12
Rot. Bonds4

About 3-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid

3-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid (PubChem CID 156601289) has the molecular formula C18H15BrN2O3 and a molecular weight of 387.23 g/mol. Its IUPAC name is 3-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
PubChem CID156601289
Molecular FormulaC18H15BrN2O3
Molecular Weight387.23 g/mol
Exact Mass386.03
IUPAC Name3-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESCc1ccc(NC(=O)Cc2c(C(=O)O)[nH]c3ccccc23)c(Br)c1
InChIInChI=1S/C18H15BrN2O3/c1-10-6-7-15(13(19)8-10)20-16(22)9-12-11-4-2-3-5-14(11)21-17(12)18(23)24/h2-8,21H,9H2,1H3,(H,20,22)(H,23,24)
InChIKeyXSYFPKGPJCUCMK-UHFFFAOYSA-N
XLogP4.12
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-1H-indole-2-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

5-methyl-1H-indole-2-carboxylic acid
CID 259188
6-bromo-1H-indole-2-carboxylic acid
CID 4011696
5-Bromo-1H-indole-2-carboxylic acid
CID 252137
7-bromo-1H-indole-2-carboxylic acid
CID 575012
3-(carboxymethyl)-1H-indole-2-carboxylic acid
CID 672547
3-Methyl-1H-indole-2-carboxylic acid
CID 2752638
5-Phenyl-1h-indole-2-carboxylic acid
CID 12404982
3-(2-Carboxyindol-3-yl)propionic acid
CID 169313
3-phenyl-1H-indole-2-carboxylic acid
CID 2763657
5-Ethyl-2-indolecarboxylic acid
CID 269697
10-Bromo-2-Iodo-11h-Indolo[3,2-C]quinoline-6-Carboxylic Acid
CID 91664023
1-Methyl-3-({methyl[4-(propan-2-YL)phenyl]carbamoyl}methyl)-1H-indole-2-carboxylic acid
CID 3423834

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid (CID 156601289) is 3-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid is Cc1ccc(NC(=O)Cc2c(C(=O)O)[nH]c3ccccc23)c(Br)c1.
What is the InChIKey of 3-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid?
The InChIKey is XSYFPKGPJCUCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O3/c1-10-6-7-15(13(19)8-10)20-16(22)9-12-11-4-2-3-5-14(11)21-17(12)18(23)24/h2-8,21H,9H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 3-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid?
3-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid has a molecular weight of 387.23 g/mol, XLogP of 4.12, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 156601289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).