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

C20H12ClNO3S — CID 177381269

IUPAC5-[3-(3-chlorobenzoyl)indol-1-yl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-n2cc(C(=O)c3cccc(Cl)c3)c3ccccc32)s1
InChIInChI=1S/C20H12ClNO3S/c21-13-5-3-4-12(10-13)19(23)15-11-22(16-7-2-1-6-14(15)16)18-9-8-17(26-18)20(24)25/h1-11H,(H,24,25)
InChIKeyHGYSJBUOWZTULL-UHFFFAOYSA-N
MW381.84 g/mol
LogP5.27
Rot. Bonds4

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

5-[3-(3-chlorobenzoyl)indol-1-yl]thiophene-2-carboxylic acid (PubChem CID 177381269) has the molecular formula C20H12ClNO3S and a molecular weight of 381.84 g/mol. Its IUPAC name is 5-[3-(3-chlorobenzoyl)indol-1-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(3-chlorobenzoyl)indol-1-yl]thiophene-2-carboxylic acid
PubChem CID177381269
Molecular FormulaC20H12ClNO3S
Molecular Weight381.84 g/mol
Exact Mass381.02
IUPAC Name5-[3-(3-chlorobenzoyl)indol-1-yl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-n2cc(C(=O)c3cccc(Cl)c3)c3ccccc32)s1
InChIInChI=1S/C20H12ClNO3S/c21-13-5-3-4-12(10-13)19(23)15-11-22(16-7-2-1-6-14(15)16)18-9-8-17(26-18)20(24)25/h1-11H,(H,24,25)
InChIKeyHGYSJBUOWZTULL-UHFFFAOYSA-N
XLogP5.27
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.84
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-chlorobenzoyl)indol-1-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-(3-chlorobenzoyl)indol-1-yl]thiophene-2-carboxylic acid (CID 177381269) is 5-[3-(3-chlorobenzoyl)indol-1-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-(3-chlorobenzoyl)indol-1-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-(3-chlorobenzoyl)indol-1-yl]thiophene-2-carboxylic acid is O=C(O)c1ccc(-n2cc(C(=O)c3cccc(Cl)c3)c3ccccc32)s1.
What is the InChIKey of 5-[3-(3-chlorobenzoyl)indol-1-yl]thiophene-2-carboxylic acid?
The InChIKey is HGYSJBUOWZTULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClNO3S/c21-13-5-3-4-12(10-13)19(23)15-11-22(16-7-2-1-6-14(15)16)18-9-8-17(26-18)20(24)25/h1-11H,(H,24,25).
What are the key properties of 5-[3-(3-chlorobenzoyl)indol-1-yl]thiophene-2-carboxylic acid?
5-[3-(3-chlorobenzoyl)indol-1-yl]thiophene-2-carboxylic acid has a molecular weight of 381.84 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-chlorobenzoyl)indol-1-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 177381269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).