4-[3-cyano-5-(2-methoxyethylcarbamoyl)indol-1-yl]benzoic acid

C20H17N3O4 — CID 58437377

IUPAC4-[3-cyano-5-(2-methoxyethylcarbamoyl)indol-1-yl]benzoic acid
SMILESCOCCNC(=O)c1ccc2c(c1)c(C#N)cn2-c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H17N3O4/c1-27-9-8-22-19(24)14-4-7-18-17(10-14)15(11-21)12-23(18)16-5-2-13(3-6-16)20(25)26/h2-7,10,12H,8-9H2,1H3,(H,22,24)(H,25,26)
InChIKeyVURCYFXQIFDQCP-UHFFFAOYSA-N
MW363.37 g/mol
LogP2.58
Rot. Bonds6

About 4-[3-cyano-5-(2-methoxyethylcarbamoyl)indol-1-yl]benzoic acid

4-[3-cyano-5-(2-methoxyethylcarbamoyl)indol-1-yl]benzoic acid (PubChem CID 58437377) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is 4-[3-cyano-5-(2-methoxyethylcarbamoyl)indol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-cyano-5-(2-methoxyethylcarbamoyl)indol-1-yl]benzoic acid
PubChem CID58437377
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name4-[3-cyano-5-(2-methoxyethylcarbamoyl)indol-1-yl]benzoic acid
SMILESCOCCNC(=O)c1ccc2c(c1)c(C#N)cn2-c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H17N3O4/c1-27-9-8-22-19(24)14-4-7-18-17(10-14)15(11-21)12-23(18)16-5-2-13(3-6-16)20(25)26/h2-7,10,12H,8-9H2,1H3,(H,22,24)(H,25,26)
InChIKeyVURCYFXQIFDQCP-UHFFFAOYSA-N
XLogP2.58
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3-cyano-5-(2-methoxyethylcarbamoyl)indol-1-yl]benzoic 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 4-[3-cyano-5-(2-methoxyethylcarbamoyl)indol-1-yl]benzoic acid?
The IUPAC name of 4-[3-cyano-5-(2-methoxyethylcarbamoyl)indol-1-yl]benzoic acid (CID 58437377) is 4-[3-cyano-5-(2-methoxyethylcarbamoyl)indol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-cyano-5-(2-methoxyethylcarbamoyl)indol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-cyano-5-(2-methoxyethylcarbamoyl)indol-1-yl]benzoic acid is COCCNC(=O)c1ccc2c(c1)c(C#N)cn2-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-cyano-5-(2-methoxyethylcarbamoyl)indol-1-yl]benzoic acid?
The InChIKey is VURCYFXQIFDQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-27-9-8-22-19(24)14-4-7-18-17(10-14)15(11-21)12-23(18)16-5-2-13(3-6-16)20(25)26/h2-7,10,12H,8-9H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 4-[3-cyano-5-(2-methoxyethylcarbamoyl)indol-1-yl]benzoic acid?
4-[3-cyano-5-(2-methoxyethylcarbamoyl)indol-1-yl]benzoic acid has a molecular weight of 363.37 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-5-(2-methoxyethylcarbamoyl)indol-1-yl]benzoic acid is sourced from PubChem (CID 58437377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).