4-(3-cyano-5-phenylindol-1-yl)benzoic acid

C22H14N2O2 — CID 58437550

IUPAC4-(3-cyano-5-phenylindol-1-yl)benzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)cc2)c2ccc(-c3ccccc3)cc12
InChIInChI=1S/C22H14N2O2/c23-13-18-14-24(19-9-6-16(7-10-19)22(25)26)21-11-8-17(12-20(18)21)15-4-2-1-3-5-15/h1-12,14H,(H,25,26)
InChIKeyOWUPYZQFFAKAJE-UHFFFAOYSA-N
MW338.37 g/mol
LogP4.87
Rot. Bonds3

About 4-(3-cyano-5-phenylindol-1-yl)benzoic acid

4-(3-cyano-5-phenylindol-1-yl)benzoic acid (PubChem CID 58437550) has the molecular formula C22H14N2O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 4-(3-cyano-5-phenylindol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-cyano-5-phenylindol-1-yl)benzoic acid
PubChem CID58437550
Molecular FormulaC22H14N2O2
Molecular Weight338.37 g/mol
Exact Mass338.11
IUPAC Name4-(3-cyano-5-phenylindol-1-yl)benzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)cc2)c2ccc(-c3ccccc3)cc12
InChIInChI=1S/C22H14N2O2/c23-13-18-14-24(19-9-6-16(7-10-19)22(25)26)21-11-8-17(12-20(18)21)15-4-2-1-3-5-15/h1-12,14H,(H,25,26)
InChIKeyOWUPYZQFFAKAJE-UHFFFAOYSA-N
XLogP4.87
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-5-phenylindol-1-yl)benzoic acid?
The IUPAC name of 4-(3-cyano-5-phenylindol-1-yl)benzoic acid (CID 58437550) is 4-(3-cyano-5-phenylindol-1-yl)benzoic acid.
What is the SMILES notation for 4-(3-cyano-5-phenylindol-1-yl)benzoic acid?
The canonical SMILES for 4-(3-cyano-5-phenylindol-1-yl)benzoic acid is N#Cc1cn(-c2ccc(C(=O)O)cc2)c2ccc(-c3ccccc3)cc12.
What is the InChIKey of 4-(3-cyano-5-phenylindol-1-yl)benzoic acid?
The InChIKey is OWUPYZQFFAKAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O2/c23-13-18-14-24(19-9-6-16(7-10-19)22(25)26)21-11-8-17(12-20(18)21)15-4-2-1-3-5-15/h1-12,14H,(H,25,26).
What are the key properties of 4-(3-cyano-5-phenylindol-1-yl)benzoic acid?
4-(3-cyano-5-phenylindol-1-yl)benzoic acid has a molecular weight of 338.37 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-5-phenylindol-1-yl)benzoic acid is sourced from PubChem (CID 58437550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).