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'}

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Related Compounds

Mk 3281
CID 49800096
1-[2-(4-Carboxypiperidin-1-Yl)-2-Oxoethyl]-3-Cyclohexyl-2-Furan-3-Yl-1h-Indole-6-Carboxylic Acid
CID 10435195
1-[2-(2,5-dimethylphenoxy)ethyl]indole-3-carboxylic Acid
CID 7345532
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-(4-methoxy-phenyl)-1H-indole-6-carboxylic acid
CID 5275450
4-(3-{4-[(S)-1-(4-Isobutyl-phenyl)-ethoxy]-benzoyl}-indol-1-yl)-butyric acid
CID 9805325
6-fluoro-3-[(3R,4R)-4-fluoropiperidin-3-yl]-2-(furan-3-yl)-1H-indole
CID 10542381
Ethyl 1-(furan-2-ylmethyl)-5-hydroxy-2-methylindole-3-carboxylate
CID 2883813
2-[4-[[4-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonyloxymethyl)piperidin-1-yl]methyl]phenyl]-2-methylpropanoic acid
CID 46935743
2-[4-[[4-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonyloxymethyl)piperidin-1-yl]methyl]phenyl]propanoic acid
CID 118712580
2-methyl-1-(2-phenoxyethyl)-1H-indole-3-carbaldehyde
CID 817599
1-[2-(4-methylphenoxy)ethyl]-1H-indole-3-carboxylic acid
CID 16194518
1-[2-(2-methylphenoxy)ethyl]-1H-indole-3-carboxylic acid
CID 16195585

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).