1-benzyl-3-(3,4-dichlorophenyl)-3-[2-[1-(pyrrolidine-1-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethyl]piperidin-2-one

C37H42Cl2N4O2 — CID 11061269

About 1-benzyl-3-(3,4-dichlorophenyl)-3-[2-[1-(pyrrolidine-1-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethyl]piperidin-2-one

1-benzyl-3-(3,4-dichlorophenyl)-3-[2-[1-(pyrrolidine-1-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethyl]piperidin-2-one (PubChem CID 11061269) has the molecular formula C37H42Cl2N4O2 and a molecular weight of 645.68 g/mol. Its IUPAC name is 1-benzyl-3-(3,4-dichlorophenyl)-3-[2-[1-(pyrrolidine-1-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethyl]piperidin-2-one.

Molecular Properties

• Compound Name: 1-benzyl-3-(3,4-dichlorophenyl)-3-[2-[1-(pyrrolidine-1-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethyl]piperidin-2-one
• PubChem CID: 11061269
• Molecular Formula: C37H42Cl2N4O2
• Molecular Weight: 645.68 g/mol
• Exact Mass: 644.27
• IUPAC Name: 1-benzyl-3-(3,4-dichlorophenyl)-3-[2-[1-(pyrrolidine-1-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethyl]piperidin-2-one
• SMILES: O=C(N1CCCC1)N1CC2(CCN(CCC3(c4ccc(Cl)c(Cl)c4)CCCN(Cc4ccccc4)C3=O)CC2)c2ccccc21
• InChI: InChI=1S/C37H42Cl2N4O2/c38-31-14-13-29(25-32(31)39)37(15-8-21-42(34(37)44)26-28-9-2-1-3-10-28)18-24-40-22-16-36(17-23-40)27-43(33-12-5-4-11-30(33)36)35(45)41-19-6-7-20-41/h1-5,9-14,25H,6-8,15-24,26-27H2
• InChIKey: HFNZWDFAOPGMRL-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 47.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.68
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3,4-dichlorophenyl)-3-[2-[1-(pyrrolidine-1-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethyl]piperidin-2-one?

The IUPAC name of 1-benzyl-3-(3,4-dichlorophenyl)-3-[2-[1-(pyrrolidine-1-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethyl]piperidin-2-one (CID 11061269) is 1-benzyl-3-(3,4-dichlorophenyl)-3-[2-[1-(pyrrolidine-1-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethyl]piperidin-2-one.

What is the SMILES notation for 1-benzyl-3-(3,4-dichlorophenyl)-3-[2-[1-(pyrrolidine-1-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethyl]piperidin-2-one?

The canonical SMILES for 1-benzyl-3-(3,4-dichlorophenyl)-3-[2-[1-(pyrrolidine-1-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethyl]piperidin-2-one is O=C(N1CCCC1)N1CC2(CCN(CCC3(c4ccc(Cl)c(Cl)c4)CCCN(Cc4ccccc4)C3=O)CC2)c2ccccc21.

What is the InChIKey of 1-benzyl-3-(3,4-dichlorophenyl)-3-[2-[1-(pyrrolidine-1-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethyl]piperidin-2-one?

The InChIKey is HFNZWDFAOPGMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42Cl2N4O2/c38-31-14-13-29(25-32(31)39)37(15-8-21-42(34(37)44)26-28-9-2-1-3-10-28)18-24-40-22-16-36(17-23-40)27-43(33-12-5-4-11-30(33)36)35(45)41-19-6-7-20-41/h1-5,9-14,25H,6-8,15-24,26-27H2.

What are the key properties of 1-benzyl-3-(3,4-dichlorophenyl)-3-[2-[1-(pyrrolidine-1-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethyl]piperidin-2-one?

1-benzyl-3-(3,4-dichlorophenyl)-3-[2-[1-(pyrrolidine-1-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethyl]piperidin-2-one has a molecular weight of 645.68 g/mol, XLogP of 7.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-(3,4-dichlorophenyl)-3-[2-[1-(pyrrolidine-1-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethyl]piperidin-2-one is sourced from PubChem (CID 11061269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).