N-[(2S)-4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylnaphthalene-1-carboxamide

C36H37Cl2N3O2 — CID 18392632

About N-[(2S)-4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylnaphthalene-1-carboxamide

N-[(2S)-4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylnaphthalene-1-carboxamide (PubChem CID 18392632) has the molecular formula C36H37Cl2N3O2 and a molecular weight of 614.62 g/mol. Its IUPAC name is N-[(2S)-4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylnaphthalene-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylnaphthalene-1-carboxamide
• PubChem CID: 18392632
• Molecular Formula: C36H37Cl2N3O2
• Molecular Weight: 614.62 g/mol
• Exact Mass: 613.23
• IUPAC Name: N-[(2S)-4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylnaphthalene-1-carboxamide
• SMILES: CC(=O)N1CC2(CCN(CC[C@H](CN(C)C(=O)c3cccc4ccccc34)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21
• InChI: InChI=1S/C36H37Cl2N3O2/c1-25(42)41-24-36(31-12-5-6-13-34(31)41)17-20-40(21-18-36)19-16-28(27-14-15-32(37)33(38)22-27)23-39(2)35(43)30-11-7-9-26-8-3-4-10-29(26)30/h3-15,22,28H,16-21,23-24H2,1-2H3/t28-/m1/s1
• InChIKey: AOHDGFZWFRBLLA-MUUNZHRXSA-N
• XLogP: 7.79
• TPSA: 43.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.62
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylnaphthalene-1-carboxamide?

The IUPAC name of N-[(2S)-4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylnaphthalene-1-carboxamide (CID 18392632) is N-[(2S)-4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylnaphthalene-1-carboxamide.

What is the SMILES notation for N-[(2S)-4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylnaphthalene-1-carboxamide?

The canonical SMILES for N-[(2S)-4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylnaphthalene-1-carboxamide is CC(=O)N1CC2(CCN(CC[C@H](CN(C)C(=O)c3cccc4ccccc34)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21.

What is the InChIKey of N-[(2S)-4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylnaphthalene-1-carboxamide?

The InChIKey is AOHDGFZWFRBLLA-MUUNZHRXSA-N. The full InChI is InChI=1S/C36H37Cl2N3O2/c1-25(42)41-24-36(31-12-5-6-13-34(31)41)17-20-40(21-18-36)19-16-28(27-14-15-32(37)33(38)22-27)23-39(2)35(43)30-11-7-9-26-8-3-4-10-29(26)30/h3-15,22,28H,16-21,23-24H2,1-2H3/t28-/m1/s1.

What are the key properties of N-[(2S)-4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylnaphthalene-1-carboxamide?

N-[(2S)-4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylnaphthalene-1-carboxamide has a molecular weight of 614.62 g/mol, XLogP of 7.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylnaphthalene-1-carboxamide is sourced from PubChem (CID 18392632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).