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

C23H16N2O3 — CID 58437262

IUPAC4-(3-cyano-5-phenylmethoxyindol-1-yl)benzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)cc2)c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C23H16N2O3/c24-13-18-14-25(19-8-6-17(7-9-19)23(26)27)22-11-10-20(12-21(18)22)28-15-16-4-2-1-3-5-16/h1-12,14H,15H2,(H,26,27)
InChIKeyVNDWHUJSWFHUBJ-UHFFFAOYSA-N
MW368.39 g/mol
LogP4.78
Rot. Bonds5

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

4-(3-cyano-5-phenylmethoxyindol-1-yl)benzoic acid (PubChem CID 58437262) has the molecular formula C23H16N2O3 and a molecular weight of 368.39 g/mol. Its IUPAC name is 4-(3-cyano-5-phenylmethoxyindol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-cyano-5-phenylmethoxyindol-1-yl)benzoic acid
PubChem CID58437262
Molecular FormulaC23H16N2O3
Molecular Weight368.39 g/mol
Exact Mass368.12
IUPAC Name4-(3-cyano-5-phenylmethoxyindol-1-yl)benzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)cc2)c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C23H16N2O3/c24-13-18-14-25(19-8-6-17(7-9-19)23(26)27)22-11-10-20(12-21(18)22)28-15-16-4-2-1-3-5-16/h1-12,14H,15H2,(H,26,27)
InChIKeyVNDWHUJSWFHUBJ-UHFFFAOYSA-N
XLogP4.78
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-5-phenylmethoxyindol-1-yl)benzoic acid?
The IUPAC name of 4-(3-cyano-5-phenylmethoxyindol-1-yl)benzoic acid (CID 58437262) is 4-(3-cyano-5-phenylmethoxyindol-1-yl)benzoic acid.
What is the SMILES notation for 4-(3-cyano-5-phenylmethoxyindol-1-yl)benzoic acid?
The canonical SMILES for 4-(3-cyano-5-phenylmethoxyindol-1-yl)benzoic acid is N#Cc1cn(-c2ccc(C(=O)O)cc2)c2ccc(OCc3ccccc3)cc12.
What is the InChIKey of 4-(3-cyano-5-phenylmethoxyindol-1-yl)benzoic acid?
The InChIKey is VNDWHUJSWFHUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O3/c24-13-18-14-25(19-8-6-17(7-9-19)23(26)27)22-11-10-20(12-21(18)22)28-15-16-4-2-1-3-5-16/h1-12,14H,15H2,(H,26,27).
What are the key properties of 4-(3-cyano-5-phenylmethoxyindol-1-yl)benzoic acid?
4-(3-cyano-5-phenylmethoxyindol-1-yl)benzoic acid has a molecular weight of 368.39 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-5-phenylmethoxyindol-1-yl)benzoic acid is sourced from PubChem (CID 58437262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).