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

C18H15ClN2O3 — CID 5185005

IUPAC3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESCc1ccc(NC(=O)Cc2c(C(=O)O)[nH]c3ccccc23)c(Cl)c1
InChIInChI=1S/C18H15ClN2O3/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)
InChIKeyMVMKOCIJJIEUKR-UHFFFAOYSA-N
MW342.78 g/mol
LogP4.01
Rot. Bonds4

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

3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid (PubChem CID 5185005) has the molecular formula C18H15ClN2O3 and a molecular weight of 342.78 g/mol. Its IUPAC name is 3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
PubChem CID5185005
Molecular FormulaC18H15ClN2O3
Molecular Weight342.78 g/mol
Exact Mass342.08
IUPAC Name3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESCc1ccc(NC(=O)Cc2c(C(=O)O)[nH]c3ccccc23)c(Cl)c1
InChIInChI=1S/C18H15ClN2O3/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)
InChIKeyMVMKOCIJJIEUKR-UHFFFAOYSA-N
XLogP4.01
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylate
CID 4646642
3-[2-(4-chloroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 59409122
3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 59409108
5-chloro-3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 22431017
N-(2-chloro-4-methylphenyl)-2-(2,4-dimethylquinolin-3-yl)acetamide
CID 8885866
3-[2-(4-ethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 4688274
N-(2-chloro-4-methylphenyl)-3-(1H-indol-3-yl)propanamide
CID 7926669
5-chloro-3-[2-(2-methoxyanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 15995628
3-[2-(butan-2-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 3573688
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55928101
3-[2-(2-hydroxyethylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 167891211
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2540932

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid (CID 5185005) is 3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid is Cc1ccc(NC(=O)Cc2c(C(=O)O)[nH]c3ccccc23)c(Cl)c1.
What is the InChIKey of 3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid?
The InChIKey is MVMKOCIJJIEUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O3/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-chloro-4-methylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid?
3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid has a molecular weight of 342.78 g/mol, XLogP of 4.01, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 5185005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).