4-[3-cyano-5-(4-methoxyphenyl)indol-1-yl]benzoic acid

C23H16N2O3 — CID 25052348

IUPAC4-[3-cyano-5-(4-methoxyphenyl)indol-1-yl]benzoic acid
SMILESCOc1ccc(-c2ccc3c(c2)c(C#N)cn3-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C23H16N2O3/c1-28-20-9-4-15(5-10-20)17-6-11-22-21(12-17)18(13-24)14-25(22)19-7-2-16(3-8-19)23(26)27/h2-12,14H,1H3,(H,26,27)
InChIKeyNRRFGVIEQFRBQL-UHFFFAOYSA-N
MW368.39 g/mol
LogP4.88
Rot. Bonds4

About 4-[3-cyano-5-(4-methoxyphenyl)indol-1-yl]benzoic acid

4-[3-cyano-5-(4-methoxyphenyl)indol-1-yl]benzoic acid (PubChem CID 25052348) has the molecular formula C23H16N2O3 and a molecular weight of 368.39 g/mol. Its IUPAC name is 4-[3-cyano-5-(4-methoxyphenyl)indol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-cyano-5-(4-methoxyphenyl)indol-1-yl]benzoic acid
PubChem CID25052348
Molecular FormulaC23H16N2O3
Molecular Weight368.39 g/mol
Exact Mass368.12
IUPAC Name4-[3-cyano-5-(4-methoxyphenyl)indol-1-yl]benzoic acid
SMILESCOc1ccc(-c2ccc3c(c2)c(C#N)cn3-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C23H16N2O3/c1-28-20-9-4-15(5-10-20)17-6-11-22-21(12-17)18(13-24)14-25(22)19-7-2-16(3-8-19)23(26)27/h2-12,14H,1H3,(H,26,27)
InChIKeyNRRFGVIEQFRBQL-UHFFFAOYSA-N
XLogP4.88
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 54.88
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-(4-methoxyphenyl)indol-1-yl]benzoic acid?
The IUPAC name of 4-[3-cyano-5-(4-methoxyphenyl)indol-1-yl]benzoic acid (CID 25052348) is 4-[3-cyano-5-(4-methoxyphenyl)indol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-cyano-5-(4-methoxyphenyl)indol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-cyano-5-(4-methoxyphenyl)indol-1-yl]benzoic acid is COc1ccc(-c2ccc3c(c2)c(C#N)cn3-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[3-cyano-5-(4-methoxyphenyl)indol-1-yl]benzoic acid?
The InChIKey is NRRFGVIEQFRBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O3/c1-28-20-9-4-15(5-10-20)17-6-11-22-21(12-17)18(13-24)14-25(22)19-7-2-16(3-8-19)23(26)27/h2-12,14H,1H3,(H,26,27).
What are the key properties of 4-[3-cyano-5-(4-methoxyphenyl)indol-1-yl]benzoic acid?
4-[3-cyano-5-(4-methoxyphenyl)indol-1-yl]benzoic acid has a molecular weight of 368.39 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-5-(4-methoxyphenyl)indol-1-yl]benzoic acid is sourced from PubChem (CID 25052348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).