5-[2-[4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidin-1-yl]ethyl]-2-isocyano-1H-indole

C31H37N3 — CID 158891386

About 5-[2-[4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidin-1-yl]ethyl]-2-isocyano-1H-indole

5-[2-[4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidin-1-yl]ethyl]-2-isocyano-1H-indole (PubChem CID 158891386) has the molecular formula C31H37N3 and a molecular weight of 451.66 g/mol. Its IUPAC name is 5-[2-[4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidin-1-yl]ethyl]-2-isocyano-1H-indole.

Molecular Properties

• Compound Name: 5-[2-[4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidin-1-yl]ethyl]-2-isocyano-1H-indole
• PubChem CID: 158891386
• Molecular Formula: C31H37N3
• Molecular Weight: 451.66 g/mol
• Exact Mass: 451.30
• IUPAC Name: 5-[2-[4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidin-1-yl]ethyl]-2-isocyano-1H-indole
• SMILES: [C-]#[N+]c1cc2cc(CCN3CCC(C4(C5CCCC5)CCCc5ccccc54)CC3)ccc2[nH]1
• InChI: InChI=1S/C31H37N3/c1-32-30-22-25-21-23(12-13-29(25)33-30)14-18-34-19-15-27(16-20-34)31(26-9-3-4-10-26)17-6-8-24-7-2-5-11-28(24)31/h2,5,7,11-13,21-22,26-27,33H,3-4,6,8-10,14-20H2
• InChIKey: JEGYCKCUMHCXIP-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 23.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.66
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidin-1-yl]ethyl]-2-isocyano-1H-indole?

The IUPAC name of 5-[2-[4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidin-1-yl]ethyl]-2-isocyano-1H-indole (CID 158891386) is 5-[2-[4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidin-1-yl]ethyl]-2-isocyano-1H-indole.

What is the SMILES notation for 5-[2-[4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidin-1-yl]ethyl]-2-isocyano-1H-indole?

The canonical SMILES for 5-[2-[4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidin-1-yl]ethyl]-2-isocyano-1H-indole is [C-]#[N+]c1cc2cc(CCN3CCC(C4(C5CCCC5)CCCc5ccccc54)CC3)ccc2[nH]1.

What is the InChIKey of 5-[2-[4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidin-1-yl]ethyl]-2-isocyano-1H-indole?

The InChIKey is JEGYCKCUMHCXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3/c1-32-30-22-25-21-23(12-13-29(25)33-30)14-18-34-19-15-27(16-20-34)31(26-9-3-4-10-26)17-6-8-24-7-2-5-11-28(24)31/h2,5,7,11-13,21-22,26-27,33H,3-4,6,8-10,14-20H2.

What are the key properties of 5-[2-[4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidin-1-yl]ethyl]-2-isocyano-1H-indole?

5-[2-[4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidin-1-yl]ethyl]-2-isocyano-1H-indole has a molecular weight of 451.66 g/mol, XLogP of 7.44, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidin-1-yl]ethyl]-2-isocyano-1H-indole is sourced from PubChem (CID 158891386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).