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

C17H11Cl2FN2O3 — CID 22431017

IUPAC5-chloro-3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESO=C(Cc1c(C(=O)O)[nH]c2ccc(Cl)cc12)Nc1ccc(F)cc1Cl
InChIInChI=1S/C17H11Cl2FN2O3/c18-8-1-3-13-10(5-8)11(16(22-13)17(24)25)7-15(23)21-14-4-2-9(20)6-12(14)19/h1-6,22H,7H2,(H,21,23)(H,24,25)
InChIKeyBVQJRUMETDVKTL-UHFFFAOYSA-N
MW381.19 g/mol
LogP4.49
Rot. Bonds4

About 5-chloro-3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid

5-chloro-3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid (PubChem CID 22431017) has the molecular formula C17H11Cl2FN2O3 and a molecular weight of 381.19 g/mol. Its IUPAC name is 5-chloro-3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
PubChem CID22431017
Molecular FormulaC17H11Cl2FN2O3
Molecular Weight381.19 g/mol
Exact Mass380.01
IUPAC Name5-chloro-3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESO=C(Cc1c(C(=O)O)[nH]c2ccc(Cl)cc12)Nc1ccc(F)cc1Cl
InChIInChI=1S/C17H11Cl2FN2O3/c18-8-1-3-13-10(5-8)11(16(22-13)17(24)25)7-15(23)21-14-4-2-9(20)6-12(14)19/h1-6,22H,7H2,(H,21,23)(H,24,25)
InChIKeyBVQJRUMETDVKTL-UHFFFAOYSA-N
XLogP4.49
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.19
LogP ≤ 54.49
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

5-chloro-3-[2-(2,4-difluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 22431016
5-chloro-3-[2-(2-methoxyanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 15995628
3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylate
CID 4646642
3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 5185005
5-chloro-3-[2-(4-chloro-3-methoxyanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 25016841
3-(carboxymethyl)-5-fluoro-1H-indole-2-carboxylic acid
CID 18780519
3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-5-methoxy-1H-indole-2-carboxylic acid
CID 59409101
N-(2-chloro-4-fluorophenyl)-2-(2-chloro-6-fluorophenyl)acetamide
CID 7959366
5-chloro-3-fluoro-1H-indole-2-carboxylic acid
CID 22934792
3-[2-(4-chloroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 59409122
2-(5-chloro-2-methyl-1H-indol-3-yl)-N-(5-chloro-2-methylphenyl)acetamide
CID 113212020
N-(4-chloro-2-fluorophenyl)-2-(4-fluorophenyl)acetamide
CID 7961331

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-chloro-3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid (CID 22431017) is 5-chloro-3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-chloro-3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-chloro-3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid is O=C(Cc1c(C(=O)O)[nH]c2ccc(Cl)cc12)Nc1ccc(F)cc1Cl.
What is the InChIKey of 5-chloro-3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid?
The InChIKey is BVQJRUMETDVKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2FN2O3/c18-8-1-3-13-10(5-8)11(16(22-13)17(24)25)7-15(23)21-14-4-2-9(20)6-12(14)19/h1-6,22H,7H2,(H,21,23)(H,24,25).
What are the key properties of 5-chloro-3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid?
5-chloro-3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid has a molecular weight of 381.19 g/mol, XLogP of 4.49, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 22431017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).