2-(1-cyclohexylindol-4-yl)-2-methylpropanoic acid

C18H23NO2 — CID 117118593

IUPAC2-(1-cyclohexylindol-4-yl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1cccc2c1ccn2C1CCCCC1
InChIInChI=1S/C18H23NO2/c1-18(2,17(20)21)15-9-6-10-16-14(15)11-12-19(16)13-7-4-3-5-8-13/h6,9-13H,3-5,7-8H2,1-2H3,(H,20,21)
InChIKeyXXKAPSGKOSFAFH-UHFFFAOYSA-N
MW285.39 g/mol
LogP4.51
Rot. Bonds3

About 2-(1-cyclohexylindol-4-yl)-2-methylpropanoic acid

2-(1-cyclohexylindol-4-yl)-2-methylpropanoic acid (PubChem CID 117118593) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-(1-cyclohexylindol-4-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(1-cyclohexylindol-4-yl)-2-methylpropanoic acid
PubChem CID117118593
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name2-(1-cyclohexylindol-4-yl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1cccc2c1ccn2C1CCCCC1
InChIInChI=1S/C18H23NO2/c1-18(2,17(20)21)15-9-6-10-16-14(15)11-12-19(16)13-7-4-3-5-8-13/h6,9-13H,3-5,7-8H2,1-2H3,(H,20,21)
InChIKeyXXKAPSGKOSFAFH-UHFFFAOYSA-N
XLogP4.51
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexylindol-4-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(1-cyclohexylindol-4-yl)-2-methylpropanoic acid (CID 117118593) is 2-(1-cyclohexylindol-4-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(1-cyclohexylindol-4-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(1-cyclohexylindol-4-yl)-2-methylpropanoic acid is CC(C)(C(=O)O)c1cccc2c1ccn2C1CCCCC1.
What is the InChIKey of 2-(1-cyclohexylindol-4-yl)-2-methylpropanoic acid?
The InChIKey is XXKAPSGKOSFAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-18(2,17(20)21)15-9-6-10-16-14(15)11-12-19(16)13-7-4-3-5-8-13/h6,9-13H,3-5,7-8H2,1-2H3,(H,20,21).
What are the key properties of 2-(1-cyclohexylindol-4-yl)-2-methylpropanoic acid?
2-(1-cyclohexylindol-4-yl)-2-methylpropanoic acid has a molecular weight of 285.39 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclohexylindol-4-yl)-2-methylpropanoic acid is sourced from PubChem (CID 117118593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).