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

C31H20N2O3 — CID 122688466

IUPAC3-[2-[4-[(2-cyanophenoxy)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
SMILESN#Cc1ccccc1OCc1ccc(C#Cc2cccc(C(=O)O)c2-c2ccc3cc[nH]c3c2)cc1
InChIInChI=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)
InChIKeyUTJWKUPHNOINDU-UHFFFAOYSA-N
MW468.51 g/mol
LogP6.38
Rot. Bonds5

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 Name3-[2-[4-[(2-cyanophenoxy)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
PubChem CID122688466
Molecular FormulaC31H20N2O3
Molecular Weight468.51 g/mol
Exact Mass468.15
IUPAC Name3-[2-[4-[(2-cyanophenoxy)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
SMILESN#Cc1ccccc1OCc1ccc(C#Cc2cccc(C(=O)O)c2-c2ccc3cc[nH]c3c2)cc1
InChIInChI=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)
InChIKeyUTJWKUPHNOINDU-UHFFFAOYSA-N
XLogP6.38
TPSA86.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.51
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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).