5-[3-(2-chloro-6-methylbenzoyl)indol-1-yl]thiophene-2-carboxylic acid

C21H14ClNO3S — CID 177381272

IUPAC5-[3-(2-chloro-6-methylbenzoyl)indol-1-yl]thiophene-2-carboxylic acid
SMILESCc1cccc(Cl)c1C(=O)c1cn(-c2ccc(C(=O)O)s2)c2ccccc12
InChIInChI=1S/C21H14ClNO3S/c1-12-5-4-7-15(22)19(12)20(24)14-11-23(16-8-3-2-6-13(14)16)18-10-9-17(27-18)21(25)26/h2-11H,1H3,(H,25,26)
InChIKeyFNPXSUSJSLWSLO-UHFFFAOYSA-N
MW395.87 g/mol
LogP5.58
Rot. Bonds4

About 5-[3-(2-chloro-6-methylbenzoyl)indol-1-yl]thiophene-2-carboxylic acid

5-[3-(2-chloro-6-methylbenzoyl)indol-1-yl]thiophene-2-carboxylic acid (PubChem CID 177381272) has the molecular formula C21H14ClNO3S and a molecular weight of 395.87 g/mol. Its IUPAC name is 5-[3-(2-chloro-6-methylbenzoyl)indol-1-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(2-chloro-6-methylbenzoyl)indol-1-yl]thiophene-2-carboxylic acid
PubChem CID177381272
Molecular FormulaC21H14ClNO3S
Molecular Weight395.87 g/mol
Exact Mass395.04
IUPAC Name5-[3-(2-chloro-6-methylbenzoyl)indol-1-yl]thiophene-2-carboxylic acid
SMILESCc1cccc(Cl)c1C(=O)c1cn(-c2ccc(C(=O)O)s2)c2ccccc12
InChIInChI=1S/C21H14ClNO3S/c1-12-5-4-7-15(22)19(12)20(24)14-11-23(16-8-3-2-6-13(14)16)18-10-9-17(27-18)21(25)26/h2-11H,1H3,(H,25,26)
InChIKeyFNPXSUSJSLWSLO-UHFFFAOYSA-N
XLogP5.58
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.87
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-{4-[1-(5-Chloro-thiophen-2-ylmethyl)-1H-indol-3-yl]-piperidin-1-ylmethyl}-benzoic acid
CID 10205121
US9861612, Comparator 1
CID 121470709
4-[3-(2-Chloro-6-methylbenzoyl)-7-fluoroindol-1-yl]benzoic acid
CID 121480641
4-[3-(2-Chloro-6-methylbenzoyl)indol-1-yl]benzoic acid
CID 121480642
Sodium 5-[6-chloro-3-(2-methylpropyl)indol-1-yl]thiophene-2-carboxylate
CID 44448980
4-[3-(2-Chloro-6-methylbenzoyl)-4-fluoroindol-1-yl]-3-fluorobenzoic acid
CID 155519864
4-[3-(2-Chloro-6-methylbenzoyl)-4-fluoroindol-1-yl]benzoic acid
CID 155557446
4-[3-(2-Chloro-6-methylbenzoyl)indol-1-yl]-3-fluorobenzoic acid
CID 155561972
[1-(2-chlorobenzyl)-1H-indol-3-yl](2-thienyl)methanone
CID 1291961
5-[3-[(2-Chloroanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid
CID 177381262
5-(3-Benzoylindol-1-yl)thiophene-2-carboxylic acid
CID 177381263
5-[3-(2-Methylbenzoyl)indol-1-yl]thiophene-2-carboxylic acid
CID 177381264

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-chloro-6-methylbenzoyl)indol-1-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-(2-chloro-6-methylbenzoyl)indol-1-yl]thiophene-2-carboxylic acid (CID 177381272) is 5-[3-(2-chloro-6-methylbenzoyl)indol-1-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-(2-chloro-6-methylbenzoyl)indol-1-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-(2-chloro-6-methylbenzoyl)indol-1-yl]thiophene-2-carboxylic acid is Cc1cccc(Cl)c1C(=O)c1cn(-c2ccc(C(=O)O)s2)c2ccccc12.
What is the InChIKey of 5-[3-(2-chloro-6-methylbenzoyl)indol-1-yl]thiophene-2-carboxylic acid?
The InChIKey is FNPXSUSJSLWSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClNO3S/c1-12-5-4-7-15(22)19(12)20(24)14-11-23(16-8-3-2-6-13(14)16)18-10-9-17(27-18)21(25)26/h2-11H,1H3,(H,25,26).
What are the key properties of 5-[3-(2-chloro-6-methylbenzoyl)indol-1-yl]thiophene-2-carboxylic acid?
5-[3-(2-chloro-6-methylbenzoyl)indol-1-yl]thiophene-2-carboxylic acid has a molecular weight of 395.87 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-chloro-6-methylbenzoyl)indol-1-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 177381272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).