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

C17H13ClN2O3 — CID 59409122

IUPAC3-[2-(4-chloroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESO=C(Cc1c(C(=O)O)[nH]c2ccccc12)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN2O3/c18-10-5-7-11(8-6-10)19-15(21)9-13-12-3-1-2-4-14(12)20-16(13)17(22)23/h1-8,20H,9H2,(H,19,21)(H,22,23)
InChIKeyGQPYBKGAEQHJMA-UHFFFAOYSA-N
MW328.76 g/mol
LogP3.70
Rot. Bonds4

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

3-[2-(4-chloroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid (PubChem CID 59409122) has the molecular formula C17H13ClN2O3 and a molecular weight of 328.76 g/mol. Its IUPAC name is 3-[2-(4-chloroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-chloroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
PubChem CID59409122
Molecular FormulaC17H13ClN2O3
Molecular Weight328.76 g/mol
Exact Mass328.06
IUPAC Name3-[2-(4-chloroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESO=C(Cc1c(C(=O)O)[nH]c2ccccc12)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN2O3/c18-10-5-7-11(8-6-10)19-15(21)9-13-12-3-1-2-4-14(12)20-16(13)17(22)23/h1-8,20H,9H2,(H,19,21)(H,22,23)
InChIKeyGQPYBKGAEQHJMA-UHFFFAOYSA-N
XLogP3.70
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 53.70
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-(4-ethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 4688274
3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 59409108
3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 5185005
3-[[(4-chlorophenyl)methylamino]methyl]-1H-indole-2-carboxylic acid
CID 53207385
3-[2-(2-hydroxyethylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 167891211
5-chloro-3-[2-(4-chloro-3-methoxyanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 25016841
3-[2-(butan-2-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 3573688
3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-5-methoxy-1H-indole-2-carboxylic acid
CID 59409101
5-chloro-3-[2-(2-methoxyanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 15995628
3-[(sulfanylamino)methyl]-1H-indole-2-carboxylic acid
CID 130240605
N-(3-chlorophenyl)-2-(2-methyl-1H-indol-3-yl)acetamide
CID 31856117
3-[2-[(3,5-dichlorophenyl)carbamoylamino]ethyl]-1H-indole-2-carboxylic acid
CID 57265028

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chloroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[2-(4-chloroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid (CID 59409122) is 3-[2-(4-chloroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[2-(4-chloroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[2-(4-chloroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid is O=C(Cc1c(C(=O)O)[nH]c2ccccc12)Nc1ccc(Cl)cc1.
What is the InChIKey of 3-[2-(4-chloroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid?
The InChIKey is GQPYBKGAEQHJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O3/c18-10-5-7-11(8-6-10)19-15(21)9-13-12-3-1-2-4-14(12)20-16(13)17(22)23/h1-8,20H,9H2,(H,19,21)(H,22,23).
What are the key properties of 3-[2-(4-chloroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid?
3-[2-(4-chloroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid has a molecular weight of 328.76 g/mol, XLogP of 3.70, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chloroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 59409122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).