1-(4-cyanobutyl)-2,3-dihydroindole-3-carboxylic acid

C14H16N2O2 — CID 80565678

IUPAC1-(4-cyanobutyl)-2,3-dihydroindole-3-carboxylic acid
SMILESN#CCCCCN1CC(C(=O)O)c2ccccc21
InChIInChI=1S/C14H16N2O2/c15-8-4-1-5-9-16-10-12(14(17)18)11-6-2-3-7-13(11)16/h2-3,6-7,12H,1,4-5,9-10H2,(H,17,18)
InChIKeyUTPQXHMCUZQHMC-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.37
Rot. Bonds5

About 1-(4-cyanobutyl)-2,3-dihydroindole-3-carboxylic acid

1-(4-cyanobutyl)-2,3-dihydroindole-3-carboxylic acid (PubChem CID 80565678) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-(4-cyanobutyl)-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyanobutyl)-2,3-dihydroindole-3-carboxylic acid
PubChem CID80565678
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name1-(4-cyanobutyl)-2,3-dihydroindole-3-carboxylic acid
SMILESN#CCCCCN1CC(C(=O)O)c2ccccc21
InChIInChI=1S/C14H16N2O2/c15-8-4-1-5-9-16-10-12(14(17)18)11-6-2-3-7-13(11)16/h2-3,6-7,12H,1,4-5,9-10H2,(H,17,18)
InChIKeyUTPQXHMCUZQHMC-UHFFFAOYSA-N
XLogP2.37
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-cyanobutyl)-2,3-dihydroindole-3-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 1-(4-cyanobutyl)-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of 1-(4-cyanobutyl)-2,3-dihydroindole-3-carboxylic acid (CID 80565678) is 1-(4-cyanobutyl)-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for 1-(4-cyanobutyl)-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for 1-(4-cyanobutyl)-2,3-dihydroindole-3-carboxylic acid is N#CCCCCN1CC(C(=O)O)c2ccccc21.
What is the InChIKey of 1-(4-cyanobutyl)-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is UTPQXHMCUZQHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c15-8-4-1-5-9-16-10-12(14(17)18)11-6-2-3-7-13(11)16/h2-3,6-7,12H,1,4-5,9-10H2,(H,17,18).
What are the key properties of 1-(4-cyanobutyl)-2,3-dihydroindole-3-carboxylic acid?
1-(4-cyanobutyl)-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 244.29 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanobutyl)-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 80565678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).