5-[3-(4-methylbenzoyl)indol-1-yl]thiophene-2-carboxylic acid

C21H15NO3S — CID 177381266

IUPAC5-[3-(4-methylbenzoyl)indol-1-yl]thiophene-2-carboxylic acid
SMILESCc1ccc(C(=O)c2cn(-c3ccc(C(=O)O)s3)c3ccccc23)cc1
InChIInChI=1S/C21H15NO3S/c1-13-6-8-14(9-7-13)20(23)16-12-22(17-5-3-2-4-15(16)17)19-11-10-18(26-19)21(24)25/h2-12H,1H3,(H,24,25)
InChIKeyKJLIOPDDBOTDAU-UHFFFAOYSA-N
MW361.42 g/mol
LogP4.93
Rot. Bonds4

About 5-[3-(4-methylbenzoyl)indol-1-yl]thiophene-2-carboxylic acid

5-[3-(4-methylbenzoyl)indol-1-yl]thiophene-2-carboxylic acid (PubChem CID 177381266) has the molecular formula C21H15NO3S and a molecular weight of 361.42 g/mol. Its IUPAC name is 5-[3-(4-methylbenzoyl)indol-1-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(4-methylbenzoyl)indol-1-yl]thiophene-2-carboxylic acid
PubChem CID177381266
Molecular FormulaC21H15NO3S
Molecular Weight361.42 g/mol
Exact Mass361.08
IUPAC Name5-[3-(4-methylbenzoyl)indol-1-yl]thiophene-2-carboxylic acid
SMILESCc1ccc(C(=O)c2cn(-c3ccc(C(=O)O)s3)c3ccccc23)cc1
InChIInChI=1S/C21H15NO3S/c1-13-6-8-14(9-7-13)20(23)16-12-22(17-5-3-2-4-15(16)17)19-11-10-18(26-19)21(24)25/h2-12H,1H3,(H,24,25)
InChIKeyKJLIOPDDBOTDAU-UHFFFAOYSA-N
XLogP4.93
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-methylbenzoyl)indol-1-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-(4-methylbenzoyl)indol-1-yl]thiophene-2-carboxylic acid (CID 177381266) is 5-[3-(4-methylbenzoyl)indol-1-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-(4-methylbenzoyl)indol-1-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-(4-methylbenzoyl)indol-1-yl]thiophene-2-carboxylic acid is Cc1ccc(C(=O)c2cn(-c3ccc(C(=O)O)s3)c3ccccc23)cc1.
What is the InChIKey of 5-[3-(4-methylbenzoyl)indol-1-yl]thiophene-2-carboxylic acid?
The InChIKey is KJLIOPDDBOTDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO3S/c1-13-6-8-14(9-7-13)20(23)16-12-22(17-5-3-2-4-15(16)17)19-11-10-18(26-19)21(24)25/h2-12H,1H3,(H,24,25).
What are the key properties of 5-[3-(4-methylbenzoyl)indol-1-yl]thiophene-2-carboxylic acid?
5-[3-(4-methylbenzoyl)indol-1-yl]thiophene-2-carboxylic acid has a molecular weight of 361.42 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-methylbenzoyl)indol-1-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 177381266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).