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

C17H12N2O3 — CID 58437338

IUPAC4-[3-cyano-5-(hydroxymethyl)indol-1-yl]benzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)cc2)c2ccc(CO)cc12
InChIInChI=1S/C17H12N2O3/c18-8-13-9-19(14-4-2-12(3-5-14)17(21)22)16-6-1-11(10-20)7-15(13)16/h1-7,9,20H,10H2,(H,21,22)
InChIKeyLBDMUYHRIJYKLM-UHFFFAOYSA-N
MW292.29 g/mol
LogP2.69
Rot. Bonds3

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

4-[3-cyano-5-(hydroxymethyl)indol-1-yl]benzoic acid (PubChem CID 58437338) has the molecular formula C17H12N2O3 and a molecular weight of 292.29 g/mol. Its IUPAC name is 4-[3-cyano-5-(hydroxymethyl)indol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-cyano-5-(hydroxymethyl)indol-1-yl]benzoic acid
PubChem CID58437338
Molecular FormulaC17H12N2O3
Molecular Weight292.29 g/mol
Exact Mass292.08
IUPAC Name4-[3-cyano-5-(hydroxymethyl)indol-1-yl]benzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)cc2)c2ccc(CO)cc12
InChIInChI=1S/C17H12N2O3/c18-8-13-9-19(14-4-2-12(3-5-14)17(21)22)16-6-1-11(10-20)7-15(13)16/h1-7,9,20H,10H2,(H,21,22)
InChIKeyLBDMUYHRIJYKLM-UHFFFAOYSA-N
XLogP2.69
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-5-(hydroxymethyl)indol-1-yl]benzoic acid?
The IUPAC name of 4-[3-cyano-5-(hydroxymethyl)indol-1-yl]benzoic acid (CID 58437338) is 4-[3-cyano-5-(hydroxymethyl)indol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-cyano-5-(hydroxymethyl)indol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-cyano-5-(hydroxymethyl)indol-1-yl]benzoic acid is N#Cc1cn(-c2ccc(C(=O)O)cc2)c2ccc(CO)cc12.
What is the InChIKey of 4-[3-cyano-5-(hydroxymethyl)indol-1-yl]benzoic acid?
The InChIKey is LBDMUYHRIJYKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O3/c18-8-13-9-19(14-4-2-12(3-5-14)17(21)22)16-6-1-11(10-20)7-15(13)16/h1-7,9,20H,10H2,(H,21,22).
What are the key properties of 4-[3-cyano-5-(hydroxymethyl)indol-1-yl]benzoic acid?
4-[3-cyano-5-(hydroxymethyl)indol-1-yl]benzoic acid has a molecular weight of 292.29 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-5-(hydroxymethyl)indol-1-yl]benzoic acid is sourced from PubChem (CID 58437338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).