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

C20H21NO3 — CID 514263

IUPAC3-cyclohexyl-2-(furan-3-yl)-1-methylindole-6-carboxylic acid
SMILESCn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C20H21NO3/c1-21-17-11-14(20(22)23)7-8-16(17)18(13-5-3-2-4-6-13)19(21)15-9-10-24-12-15/h7-13H,2-6H2,1H3,(H,22,23)
InChIKeySOOVFVIRAAYMHK-UHFFFAOYSA-N
MW323.39 g/mol
LogP5.18
Rot. Bonds3

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

3-cyclohexyl-2-(furan-3-yl)-1-methylindole-6-carboxylic acid (PubChem CID 514263) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-cyclohexyl-2-(furan-3-yl)-1-methylindole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-(furan-3-yl)-1-methylindole-6-carboxylic acid
PubChem CID514263
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name3-cyclohexyl-2-(furan-3-yl)-1-methylindole-6-carboxylic acid
SMILESCn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C20H21NO3/c1-21-17-11-14(20(22)23)7-8-16(17)18(13-5-3-2-4-6-13)19(21)15-9-10-24-12-15/h7-13H,2-6H2,1H3,(H,22,23)
InChIKeySOOVFVIRAAYMHK-UHFFFAOYSA-N
XLogP5.18
TPSA55.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.39
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-(furan-3-yl)-1-methylindole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-2-(furan-3-yl)-1-methylindole-6-carboxylic acid (CID 514263) is 3-cyclohexyl-2-(furan-3-yl)-1-methylindole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-2-(furan-3-yl)-1-methylindole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-2-(furan-3-yl)-1-methylindole-6-carboxylic acid is Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 3-cyclohexyl-2-(furan-3-yl)-1-methylindole-6-carboxylic acid?
The InChIKey is SOOVFVIRAAYMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-21-17-11-14(20(22)23)7-8-16(17)18(13-5-3-2-4-6-13)19(21)15-9-10-24-12-15/h7-13H,2-6H2,1H3,(H,22,23).
What are the key properties of 3-cyclohexyl-2-(furan-3-yl)-1-methylindole-6-carboxylic acid?
3-cyclohexyl-2-(furan-3-yl)-1-methylindole-6-carboxylic acid has a molecular weight of 323.39 g/mol, XLogP of 5.18, 3 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-methylindole-6-carboxylic acid is sourced from PubChem (CID 514263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).