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

C₁₉H₂₅NO₂ — CID 25099966

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 Name: 3-(4-cyclohexylbutyl)-1H-indole-2-carboxylic acid
• PubChem CID: 25099966
• Molecular Formula: C₁₉H₂₅NO₂
• Molecular Weight: 299.41 g/mol
• Exact Mass: 299.19
• IUPAC Name: 3-(4-cyclohexylbutyl)-1H-indole-2-carboxylic acid
• SMILES: O=C(O)c1[nH]c2ccccc2c1CCCCC1CCCCC1
• InChI: 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)
• InChIKey: ZEUXTNXHBYCGIB-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 53.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	299.41
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

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).

Sources

• PubChem CID 25099966 — identifiers, structure, computed properties (public domain)

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