3-cyano-2-(4-ethoxycarbonylphenyl)-1H-indole-5-carboxylic acid

C19H14N2O4 — CID 91021319

IUPAC3-cyano-2-(4-ethoxycarbonylphenyl)-1H-indole-5-carboxylic acid
SMILESCCOC(=O)c1ccc(-c2[nH]c3ccc(C(=O)O)cc3c2C#N)cc1
InChIInChI=1S/C19H14N2O4/c1-2-25-19(24)12-5-3-11(4-6-12)17-15(10-20)14-9-13(18(22)23)7-8-16(14)21-17/h3-9,21H,2H2,1H3,(H,22,23)
InChIKeyZORJWIHVTZUYGT-UHFFFAOYSA-N
MW334.33 g/mol
LogP3.58
Rot. Bonds4

About 3-cyano-2-(4-ethoxycarbonylphenyl)-1H-indole-5-carboxylic acid

3-cyano-2-(4-ethoxycarbonylphenyl)-1H-indole-5-carboxylic acid (PubChem CID 91021319) has the molecular formula C19H14N2O4 and a molecular weight of 334.33 g/mol. Its IUPAC name is 3-cyano-2-(4-ethoxycarbonylphenyl)-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-cyano-2-(4-ethoxycarbonylphenyl)-1H-indole-5-carboxylic acid
PubChem CID91021319
Molecular FormulaC19H14N2O4
Molecular Weight334.33 g/mol
Exact Mass334.10
IUPAC Name3-cyano-2-(4-ethoxycarbonylphenyl)-1H-indole-5-carboxylic acid
SMILESCCOC(=O)c1ccc(-c2[nH]c3ccc(C(=O)O)cc3c2C#N)cc1
InChIInChI=1S/C19H14N2O4/c1-2-25-19(24)12-5-3-11(4-6-12)17-15(10-20)14-9-13(18(22)23)7-8-16(14)21-17/h3-9,21H,2H2,1H3,(H,22,23)
InChIKeyZORJWIHVTZUYGT-UHFFFAOYSA-N
XLogP3.58
TPSA103.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-cyano-2-(4-ethoxycarbonylphenyl)-1H-indole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-cyano-2-(4-ethoxycarbonylphenyl)-1H-indole-5-carboxylic acid?
The IUPAC name of 3-cyano-2-(4-ethoxycarbonylphenyl)-1H-indole-5-carboxylic acid (CID 91021319) is 3-cyano-2-(4-ethoxycarbonylphenyl)-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-cyano-2-(4-ethoxycarbonylphenyl)-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-cyano-2-(4-ethoxycarbonylphenyl)-1H-indole-5-carboxylic acid is CCOC(=O)c1ccc(-c2[nH]c3ccc(C(=O)O)cc3c2C#N)cc1.
What is the InChIKey of 3-cyano-2-(4-ethoxycarbonylphenyl)-1H-indole-5-carboxylic acid?
The InChIKey is ZORJWIHVTZUYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O4/c1-2-25-19(24)12-5-3-11(4-6-12)17-15(10-20)14-9-13(18(22)23)7-8-16(14)21-17/h3-9,21H,2H2,1H3,(H,22,23).
What are the key properties of 3-cyano-2-(4-ethoxycarbonylphenyl)-1H-indole-5-carboxylic acid?
3-cyano-2-(4-ethoxycarbonylphenyl)-1H-indole-5-carboxylic acid has a molecular weight of 334.33 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-2-(4-ethoxycarbonylphenyl)-1H-indole-5-carboxylic acid is sourced from PubChem (CID 91021319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).