4-(3-cyano-5-thiophen-2-ylindol-1-yl)benzoic acid

C20H12N2O2S — CID 58437368

IUPAC4-(3-cyano-5-thiophen-2-ylindol-1-yl)benzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)cc2)c2ccc(-c3cccs3)cc12
InChIInChI=1S/C20H12N2O2S/c21-11-15-12-22(16-6-3-13(4-7-16)20(23)24)18-8-5-14(10-17(15)18)19-2-1-9-25-19/h1-10,12H,(H,23,24)
InChIKeyZSXPHTRDHVFXCW-UHFFFAOYSA-N
MW344.40 g/mol
LogP4.93
Rot. Bonds3

About 4-(3-cyano-5-thiophen-2-ylindol-1-yl)benzoic acid

4-(3-cyano-5-thiophen-2-ylindol-1-yl)benzoic acid (PubChem CID 58437368) has the molecular formula C20H12N2O2S and a molecular weight of 344.40 g/mol. Its IUPAC name is 4-(3-cyano-5-thiophen-2-ylindol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-cyano-5-thiophen-2-ylindol-1-yl)benzoic acid
PubChem CID58437368
Molecular FormulaC20H12N2O2S
Molecular Weight344.40 g/mol
Exact Mass344.06
IUPAC Name4-(3-cyano-5-thiophen-2-ylindol-1-yl)benzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)cc2)c2ccc(-c3cccs3)cc12
InChIInChI=1S/C20H12N2O2S/c21-11-15-12-22(16-6-3-13(4-7-16)20(23)24)18-8-5-14(10-17(15)18)19-2-1-9-25-19/h1-10,12H,(H,23,24)
InChIKeyZSXPHTRDHVFXCW-UHFFFAOYSA-N
XLogP4.93
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4'-((2,3-dimethyl-5-(thiophen-2-ylmethylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074894
3-[4-(1-thiophen-2-ylmethyl-1H-indol-3-yl)piperidin-1-ylmethyl]benzoic acid
CID 10202996
3-{4-[1-(5-Chloro-thiophen-2-ylmethyl)-1H-indol-3-yl]-piperidin-1-ylmethyl}-benzoic acid
CID 10205121
5-(3-Cyano-1-propan-2-ylindol-5-yl)thiophene-2-carboxylic acid
CID 51353127
4-[3-Cyano-5-(thiophen-2-ylmethoxy)indol-1-yl]benzoic acid
CID 58437216
4-[5-(4-Acetylphenyl)-3-cyanoindol-1-yl]benzoic acid
CID 58437242
4-(3-Cyano-6-fluoro-5-methylindol-1-yl)benzoic acid
CID 58437268
4-[3-Cyano-5-[4-(dimethylamino)phenyl]indol-1-yl]benzoic acid
CID 58437288
1-(4-Carboxyphenyl)-3-cyanoindole-5-carboxylic acid
CID 58437299
4-[3-Cyano-5-(thiophen-3-ylmethoxy)indol-1-yl]benzoic acid
CID 58437300
4-[3-Cyano-5-(hydroxymethyl)indol-1-yl]benzoic acid
CID 58437338
4-[5-(Benzylcarbamoyl)-3-cyanoindol-1-yl]benzoic acid
CID 58437396

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-5-thiophen-2-ylindol-1-yl)benzoic acid?
The IUPAC name of 4-(3-cyano-5-thiophen-2-ylindol-1-yl)benzoic acid (CID 58437368) is 4-(3-cyano-5-thiophen-2-ylindol-1-yl)benzoic acid.
What is the SMILES notation for 4-(3-cyano-5-thiophen-2-ylindol-1-yl)benzoic acid?
The canonical SMILES for 4-(3-cyano-5-thiophen-2-ylindol-1-yl)benzoic acid is N#Cc1cn(-c2ccc(C(=O)O)cc2)c2ccc(-c3cccs3)cc12.
What is the InChIKey of 4-(3-cyano-5-thiophen-2-ylindol-1-yl)benzoic acid?
The InChIKey is ZSXPHTRDHVFXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O2S/c21-11-15-12-22(16-6-3-13(4-7-16)20(23)24)18-8-5-14(10-17(15)18)19-2-1-9-25-19/h1-10,12H,(H,23,24).
What are the key properties of 4-(3-cyano-5-thiophen-2-ylindol-1-yl)benzoic acid?
4-(3-cyano-5-thiophen-2-ylindol-1-yl)benzoic acid has a molecular weight of 344.40 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-5-thiophen-2-ylindol-1-yl)benzoic acid is sourced from PubChem (CID 58437368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).