3-[2-[4-[(2-cyanophenoxy)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid

C31H20N2O3 — CID 122688466

About 3-[2-[4-[(2-cyanophenoxy)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid

3-[2-[4-[(2-cyanophenoxy)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid (PubChem CID 122688466) has the molecular formula C31H20N2O3 and a molecular weight of 468.51 g/mol. Its IUPAC name is 3-[2-[4-[(2-cyanophenoxy)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid.

Molecular Properties

• Compound Name: 3-[2-[4-[(2-cyanophenoxy)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
• PubChem CID: 122688466
• Molecular Formula: C31H20N2O3
• Molecular Weight: 468.51 g/mol
• Exact Mass: 468.15
• IUPAC Name: 3-[2-[4-[(2-cyanophenoxy)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
• SMILES: N#Cc1ccccc1OCc1ccc(C#Cc2cccc(C(=O)O)c2-c2ccc3cc[nH]c3c2)cc1
• InChI: InChI=1S/C31H20N2O3/c32-19-26-4-1-2-7-29(26)36-20-22-10-8-21(9-11-22)12-13-24-5-3-6-27(31(34)35)30(24)25-15-14-23-16-17-33-28(23)18-25/h1-11,14-18,33H,20H2,(H,34,35)
• InChIKey: UTJWKUPHNOINDU-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 86.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.51
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(2-cyanophenoxy)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid?

The IUPAC name of 3-[2-[4-[(2-cyanophenoxy)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid (CID 122688466) is 3-[2-[4-[(2-cyanophenoxy)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid.

What is the SMILES notation for 3-[2-[4-[(2-cyanophenoxy)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid?

The canonical SMILES for 3-[2-[4-[(2-cyanophenoxy)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid is N#Cc1ccccc1OCc1ccc(C#Cc2cccc(C(=O)O)c2-c2ccc3cc[nH]c3c2)cc1.

What is the InChIKey of 3-[2-[4-[(2-cyanophenoxy)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid?

The InChIKey is UTJWKUPHNOINDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20N2O3/c32-19-26-4-1-2-7-29(26)36-20-22-10-8-21(9-11-22)12-13-24-5-3-6-27(31(34)35)30(24)25-15-14-23-16-17-33-28(23)18-25/h1-11,14-18,33H,20H2,(H,34,35).

What are the key properties of 3-[2-[4-[(2-cyanophenoxy)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid?

3-[2-[4-[(2-cyanophenoxy)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid has a molecular weight of 468.51 g/mol, XLogP of 6.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[(2-cyanophenoxy)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid is sourced from PubChem (CID 122688466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).