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

C31H22N2O3 — CID 135360500

IUPAC3-[1-[4-[(4-cyanophenoxy)methyl]phenyl]ethenyl]-2-(1H-indol-6-yl)benzoic acid
SMILESC=C(c1ccc(COc2ccc(C#N)cc2)cc1)c1cccc(C(=O)O)c1-c1ccc2cc[nH]c2c1
InChIInChI=1S/C31H22N2O3/c1-20(23-9-5-22(6-10-23)19-36-26-13-7-21(18-32)8-14-26)27-3-2-4-28(31(34)35)30(27)25-12-11-24-15-16-33-29(24)17-25/h2-17,33H,1,19H2,(H,34,35)
InChIKeyNGDKLLJJPYSXSH-UHFFFAOYSA-N
MW470.53 g/mol
LogP7.05
Rot. Bonds7

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

3-[1-[4-[(4-cyanophenoxy)methyl]phenyl]ethenyl]-2-(1H-indol-6-yl)benzoic acid (PubChem CID 135360500) has the molecular formula C31H22N2O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is 3-[1-[4-[(4-cyanophenoxy)methyl]phenyl]ethenyl]-2-(1H-indol-6-yl)benzoic acid.

Molecular Properties

Compound Name3-[1-[4-[(4-cyanophenoxy)methyl]phenyl]ethenyl]-2-(1H-indol-6-yl)benzoic acid
PubChem CID135360500
Molecular FormulaC31H22N2O3
Molecular Weight470.53 g/mol
Exact Mass470.16
IUPAC Name3-[1-[4-[(4-cyanophenoxy)methyl]phenyl]ethenyl]-2-(1H-indol-6-yl)benzoic acid
SMILESC=C(c1ccc(COc2ccc(C#N)cc2)cc1)c1cccc(C(=O)O)c1-c1ccc2cc[nH]c2c1
InChIInChI=1S/C31H22N2O3/c1-20(23-9-5-22(6-10-23)19-36-26-13-7-21(18-32)8-14-26)27-3-2-4-28(31(34)35)30(27)25-12-11-24-15-16-33-29(24)17-25/h2-17,33H,1,19H2,(H,34,35)
InChIKeyNGDKLLJJPYSXSH-UHFFFAOYSA-N
XLogP7.05
TPSA86.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[(4-cyanophenoxy)methyl]phenyl]ethenyl]-2-(1H-indol-6-yl)benzoic acid?
The IUPAC name of 3-[1-[4-[(4-cyanophenoxy)methyl]phenyl]ethenyl]-2-(1H-indol-6-yl)benzoic acid (CID 135360500) is 3-[1-[4-[(4-cyanophenoxy)methyl]phenyl]ethenyl]-2-(1H-indol-6-yl)benzoic acid.
What is the SMILES notation for 3-[1-[4-[(4-cyanophenoxy)methyl]phenyl]ethenyl]-2-(1H-indol-6-yl)benzoic acid?
The canonical SMILES for 3-[1-[4-[(4-cyanophenoxy)methyl]phenyl]ethenyl]-2-(1H-indol-6-yl)benzoic acid is C=C(c1ccc(COc2ccc(C#N)cc2)cc1)c1cccc(C(=O)O)c1-c1ccc2cc[nH]c2c1.
What is the InChIKey of 3-[1-[4-[(4-cyanophenoxy)methyl]phenyl]ethenyl]-2-(1H-indol-6-yl)benzoic acid?
The InChIKey is NGDKLLJJPYSXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N2O3/c1-20(23-9-5-22(6-10-23)19-36-26-13-7-21(18-32)8-14-26)27-3-2-4-28(31(34)35)30(27)25-12-11-24-15-16-33-29(24)17-25/h2-17,33H,1,19H2,(H,34,35).
What are the key properties of 3-[1-[4-[(4-cyanophenoxy)methyl]phenyl]ethenyl]-2-(1H-indol-6-yl)benzoic acid?
3-[1-[4-[(4-cyanophenoxy)methyl]phenyl]ethenyl]-2-(1H-indol-6-yl)benzoic acid has a molecular weight of 470.53 g/mol, XLogP of 7.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[(4-cyanophenoxy)methyl]phenyl]ethenyl]-2-(1H-indol-6-yl)benzoic acid is sourced from PubChem (CID 135360500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).