4-(4-cyano-1H-indol-5-yl)benzoic acid

C16H10N2O2 — CID 165356930

IUPAC4-(4-cyano-1H-indol-5-yl)benzoic acid
SMILESN#Cc1c(-c2ccc(C(=O)O)cc2)ccc2[nH]ccc12
InChIInChI=1S/C16H10N2O2/c17-9-14-12(5-6-15-13(14)7-8-18-15)10-1-3-11(4-2-10)16(19)20/h1-8,18H,(H,19,20)
InChIKeyAZYYHRVJIKYURR-UHFFFAOYSA-N
MW262.27 g/mol
LogP3.40
Rot. Bonds2

About 4-(4-cyano-1H-indol-5-yl)benzoic acid

4-(4-cyano-1H-indol-5-yl)benzoic acid (PubChem CID 165356930) has the molecular formula C16H10N2O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is 4-(4-cyano-1H-indol-5-yl)benzoic acid.

Molecular Properties

Compound Name4-(4-cyano-1H-indol-5-yl)benzoic acid
PubChem CID165356930
Molecular FormulaC16H10N2O2
Molecular Weight262.27 g/mol
Exact Mass262.07
IUPAC Name4-(4-cyano-1H-indol-5-yl)benzoic acid
SMILESN#Cc1c(-c2ccc(C(=O)O)cc2)ccc2[nH]ccc12
InChIInChI=1S/C16H10N2O2/c17-9-14-12(5-6-15-13(14)7-8-18-15)10-1-3-11(4-2-10)16(19)20/h1-8,18H,(H,19,20)
InChIKeyAZYYHRVJIKYURR-UHFFFAOYSA-N
XLogP3.40
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzoic acid
CID 69192349
4-[4-(4-cyanophenyl)phenyl]benzoic acid
CID 102170624
methyl 4-cyano-1H-indole-5-sulfonate
CID 139901271
4-(4-cyanophenyl)benzoic acid;ethane
CID 143220259
2-(1H-indol-4-yl)-2-methylpropanoic acid
CID 117119069
4-methyl-1H-indole-5-carboxylic acid
CID 58820277
3-cyano-2-oxo-1H-pyridine-4-carboxylic acid
CID 82415014
4-(4-oxo-1H-pyridin-2-yl)benzoic acid
CID 53229319
terephthalic acid
CID 160582437
4-(7-cyano-4-sulfanylidene-1,5-dihydropyrrolo[3,2-d]pyrimidin-6-yl)benzoic acid
CID 87598175
4-(3-cyano-4-ethyl-6-methoxy-1H-indol-2-yl)benzoic acid
CID 69183708
3-cyano-2-(4-ethoxycarbonylphenyl)-1H-indole-5-carboxylic acid
CID 91021319

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-1H-indol-5-yl)benzoic acid?
The IUPAC name of 4-(4-cyano-1H-indol-5-yl)benzoic acid (CID 165356930) is 4-(4-cyano-1H-indol-5-yl)benzoic acid.
What is the SMILES notation for 4-(4-cyano-1H-indol-5-yl)benzoic acid?
The canonical SMILES for 4-(4-cyano-1H-indol-5-yl)benzoic acid is N#Cc1c(-c2ccc(C(=O)O)cc2)ccc2[nH]ccc12.
What is the InChIKey of 4-(4-cyano-1H-indol-5-yl)benzoic acid?
The InChIKey is AZYYHRVJIKYURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O2/c17-9-14-12(5-6-15-13(14)7-8-18-15)10-1-3-11(4-2-10)16(19)20/h1-8,18H,(H,19,20).
What are the key properties of 4-(4-cyano-1H-indol-5-yl)benzoic acid?
4-(4-cyano-1H-indol-5-yl)benzoic acid has a molecular weight of 262.27 g/mol, XLogP of 3.40, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-1H-indol-5-yl)benzoic acid is sourced from PubChem (CID 165356930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).