3-cyclohexyl-2-(furan-3-yl)-1-prop-2-enylindole-6-carboxylic acid

C22H23NO3 — CID 21105246

IUPAC3-cyclohexyl-2-(furan-3-yl)-1-prop-2-enylindole-6-carboxylic acid
SMILESC=CCn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C22H23NO3/c1-2-11-23-19-13-16(22(24)25)8-9-18(19)20(15-6-4-3-5-7-15)21(23)17-10-12-26-14-17/h2,8-10,12-15H,1,3-7,11H2,(H,24,25)
InChIKeyYVUHCJQBGBBMQV-UHFFFAOYSA-N
MW349.43 g/mol
LogP5.83
Rot. Bonds5

About 3-cyclohexyl-2-(furan-3-yl)-1-prop-2-enylindole-6-carboxylic acid

3-cyclohexyl-2-(furan-3-yl)-1-prop-2-enylindole-6-carboxylic acid (PubChem CID 21105246) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-cyclohexyl-2-(furan-3-yl)-1-prop-2-enylindole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-(furan-3-yl)-1-prop-2-enylindole-6-carboxylic acid
PubChem CID21105246
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name3-cyclohexyl-2-(furan-3-yl)-1-prop-2-enylindole-6-carboxylic acid
SMILESC=CCn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C22H23NO3/c1-2-11-23-19-13-16(22(24)25)8-9-18(19)20(15-6-4-3-5-7-15)21(23)17-10-12-26-14-17/h2,8-10,12-15H,1,3-7,11H2,(H,24,25)
InChIKeyYVUHCJQBGBBMQV-UHFFFAOYSA-N
XLogP5.83
TPSA55.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.43
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-cyclohexyl-2-(furan-3-yl)-1-prop-2-enylindole-6-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-cyclohexyl-2-(furan-3-yl)-1-prop-2-enylindole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-2-(furan-3-yl)-1-prop-2-enylindole-6-carboxylic acid (CID 21105246) is 3-cyclohexyl-2-(furan-3-yl)-1-prop-2-enylindole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-2-(furan-3-yl)-1-prop-2-enylindole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-2-(furan-3-yl)-1-prop-2-enylindole-6-carboxylic acid is C=CCn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 3-cyclohexyl-2-(furan-3-yl)-1-prop-2-enylindole-6-carboxylic acid?
The InChIKey is YVUHCJQBGBBMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c1-2-11-23-19-13-16(22(24)25)8-9-18(19)20(15-6-4-3-5-7-15)21(23)17-10-12-26-14-17/h2,8-10,12-15H,1,3-7,11H2,(H,24,25).
What are the key properties of 3-cyclohexyl-2-(furan-3-yl)-1-prop-2-enylindole-6-carboxylic acid?
3-cyclohexyl-2-(furan-3-yl)-1-prop-2-enylindole-6-carboxylic acid has a molecular weight of 349.43 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-(furan-3-yl)-1-prop-2-enylindole-6-carboxylic acid is sourced from PubChem (CID 21105246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).