cyclohexyl-[1-[3-(dimethylamino)-3-phenylpentyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

C31H41N3O — CID 69379513

About cyclohexyl-[1-[3-(dimethylamino)-3-phenylpentyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

cyclohexyl-[1-[3-(dimethylamino)-3-phenylpentyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (PubChem CID 69379513) has the molecular formula C31H41N3O and a molecular weight of 471.69 g/mol. Its IUPAC name is cyclohexyl-[1-[3-(dimethylamino)-3-phenylpentyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

• Compound Name: cyclohexyl-[1-[3-(dimethylamino)-3-phenylpentyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
• PubChem CID: 69379513
• Molecular Formula: C31H41N3O
• Molecular Weight: 471.69 g/mol
• Exact Mass: 471.32
• IUPAC Name: cyclohexyl-[1-[3-(dimethylamino)-3-phenylpentyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
• SMILES: CCC(CCC1c2[nH]c3ccccc3c2CCN1C(=O)C1CCCCC1)(c1ccccc1)N(C)C
• InChI: InChI=1S/C31H41N3O/c1-4-31(33(2)3,24-15-9-6-10-16-24)21-19-28-29-26(25-17-11-12-18-27(25)32-29)20-22-34(28)30(35)23-13-7-5-8-14-23/h6,9-12,15-18,23,28,32H,4-5,7-8,13-14,19-22H2,1-3H3
• InChIKey: FJOKFDJHJFPZIC-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 39.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.69
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[1-[3-(dimethylamino)-3-phenylpentyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?

The IUPAC name of cyclohexyl-[1-[3-(dimethylamino)-3-phenylpentyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (CID 69379513) is cyclohexyl-[1-[3-(dimethylamino)-3-phenylpentyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

What is the SMILES notation for cyclohexyl-[1-[3-(dimethylamino)-3-phenylpentyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?

The canonical SMILES for cyclohexyl-[1-[3-(dimethylamino)-3-phenylpentyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is CCC(CCC1c2[nH]c3ccccc3c2CCN1C(=O)C1CCCCC1)(c1ccccc1)N(C)C.

What is the InChIKey of cyclohexyl-[1-[3-(dimethylamino)-3-phenylpentyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?

The InChIKey is FJOKFDJHJFPZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O/c1-4-31(33(2)3,24-15-9-6-10-16-24)21-19-28-29-26(25-17-11-12-18-27(25)32-29)20-22-34(28)30(35)23-13-7-5-8-14-23/h6,9-12,15-18,23,28,32H,4-5,7-8,13-14,19-22H2,1-3H3.

What are the key properties of cyclohexyl-[1-[3-(dimethylamino)-3-phenylpentyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?

cyclohexyl-[1-[3-(dimethylamino)-3-phenylpentyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 471.69 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl-[1-[3-(dimethylamino)-3-phenylpentyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 69379513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).