3-(3-cyano-1H-indol-4-yl)-5-phenylpentanoic acid

C20H18N2O2 — CID 174566843

IUPAC3-(3-cyano-1H-indol-4-yl)-5-phenylpentanoic acid
SMILESN#Cc1c[nH]c2cccc(C(CCc3ccccc3)CC(=O)O)c12
InChIInChI=1S/C20H18N2O2/c21-12-16-13-22-18-8-4-7-17(20(16)18)15(11-19(23)24)10-9-14-5-2-1-3-6-14/h1-8,13,15,22H,9-11H2,(H,23,24)
InChIKeyJIHJREBOETUUHG-UHFFFAOYSA-N
MW318.38 g/mol
LogP4.23
Rot. Bonds6

About 3-(3-cyano-1H-indol-4-yl)-5-phenylpentanoic acid

3-(3-cyano-1H-indol-4-yl)-5-phenylpentanoic acid (PubChem CID 174566843) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 3-(3-cyano-1H-indol-4-yl)-5-phenylpentanoic acid.

Molecular Properties

Compound Name3-(3-cyano-1H-indol-4-yl)-5-phenylpentanoic acid
PubChem CID174566843
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name3-(3-cyano-1H-indol-4-yl)-5-phenylpentanoic acid
SMILESN#Cc1c[nH]c2cccc(C(CCc3ccccc3)CC(=O)O)c12
InChIInChI=1S/C20H18N2O2/c21-12-16-13-22-18-8-4-7-17(20(16)18)15(11-19(23)24)10-9-14-5-2-1-3-6-14/h1-8,13,15,22H,9-11H2,(H,23,24)
InChIKeyJIHJREBOETUUHG-UHFFFAOYSA-N
XLogP4.23
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-1H-indol-4-yl)-5-phenylpentanoic acid?
The IUPAC name of 3-(3-cyano-1H-indol-4-yl)-5-phenylpentanoic acid (CID 174566843) is 3-(3-cyano-1H-indol-4-yl)-5-phenylpentanoic acid.
What is the SMILES notation for 3-(3-cyano-1H-indol-4-yl)-5-phenylpentanoic acid?
The canonical SMILES for 3-(3-cyano-1H-indol-4-yl)-5-phenylpentanoic acid is N#Cc1c[nH]c2cccc(C(CCc3ccccc3)CC(=O)O)c12.
What is the InChIKey of 3-(3-cyano-1H-indol-4-yl)-5-phenylpentanoic acid?
The InChIKey is JIHJREBOETUUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2/c21-12-16-13-22-18-8-4-7-17(20(16)18)15(11-19(23)24)10-9-14-5-2-1-3-6-14/h1-8,13,15,22H,9-11H2,(H,23,24).
What are the key properties of 3-(3-cyano-1H-indol-4-yl)-5-phenylpentanoic acid?
3-(3-cyano-1H-indol-4-yl)-5-phenylpentanoic acid has a molecular weight of 318.38 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-1H-indol-4-yl)-5-phenylpentanoic acid is sourced from PubChem (CID 174566843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).