3-(4-cyclohexylbutyl)-1H-indole-2-carboxylic acid

C19H25NO2 — CID 25099966

IUPAC3-(4-cyclohexylbutyl)-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccccc2c1CCCCC1CCCCC1
InChIInChI=1S/C19H25NO2/c21-19(22)18-16(15-11-6-7-13-17(15)20-18)12-5-4-10-14-8-2-1-3-9-14/h6-7,11,13-14,20H,1-5,8-10,12H2,(H,21,22)
InChIKeyZEUXTNXHBYCGIB-UHFFFAOYSA-N
MW299.41 g/mol
LogP5.16
Rot. Bonds6

About 3-(4-cyclohexylbutyl)-1H-indole-2-carboxylic acid

3-(4-cyclohexylbutyl)-1H-indole-2-carboxylic acid (PubChem CID 25099966) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is 3-(4-cyclohexylbutyl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-cyclohexylbutyl)-1H-indole-2-carboxylic acid
PubChem CID25099966
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name3-(4-cyclohexylbutyl)-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccccc2c1CCCCC1CCCCC1
InChIInChI=1S/C19H25NO2/c21-19(22)18-16(15-11-6-7-13-17(15)20-18)12-5-4-10-14-8-2-1-3-9-14/h6-7,11,13-14,20H,1-5,8-10,12H2,(H,21,22)
InChIKeyZEUXTNXHBYCGIB-UHFFFAOYSA-N
XLogP5.16
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.41
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclohexylbutyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(4-cyclohexylbutyl)-1H-indole-2-carboxylic acid (CID 25099966) is 3-(4-cyclohexylbutyl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(4-cyclohexylbutyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(4-cyclohexylbutyl)-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2ccccc2c1CCCCC1CCCCC1.
What is the InChIKey of 3-(4-cyclohexylbutyl)-1H-indole-2-carboxylic acid?
The InChIKey is ZEUXTNXHBYCGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2/c21-19(22)18-16(15-11-6-7-13-17(15)20-18)12-5-4-10-14-8-2-1-3-9-14/h6-7,11,13-14,20H,1-5,8-10,12H2,(H,21,22).
What are the key properties of 3-(4-cyclohexylbutyl)-1H-indole-2-carboxylic acid?
3-(4-cyclohexylbutyl)-1H-indole-2-carboxylic acid has a molecular weight of 299.41 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclohexylbutyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 25099966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).