N-[(2S)-2-(3,4-dichlorophenyl)-4-(5-methyl-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide

C34H41Cl2N3O3S — CID 18392650

About N-[(2S)-2-(3,4-dichlorophenyl)-4-(5-methyl-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide

N-[(2S)-2-(3,4-dichlorophenyl)-4-(5-methyl-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide (PubChem CID 18392650) has the molecular formula C34H41Cl2N3O3S and a molecular weight of 642.69 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dichlorophenyl)-4-(5-methyl-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide.

Molecular Properties

• Compound Name: N-[(2S)-2-(3,4-dichlorophenyl)-4-(5-methyl-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide
• PubChem CID: 18392650
• Molecular Formula: C34H41Cl2N3O3S
• Molecular Weight: 642.69 g/mol
• Exact Mass: 641.22
• IUPAC Name: N-[(2S)-2-(3,4-dichlorophenyl)-4-(5-methyl-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide
• SMILES: Cc1cc(C)cc(C(=O)N(C)C[C@@H](CCN2CCC3(CC2)CN(S(C)(=O)=O)c2ccc(C)cc23)c2ccc(Cl)c(Cl)c2)c1
• InChI: InChI=1S/C34H41Cl2N3O3S/c1-23-6-9-32-29(19-23)34(22-39(32)43(5,41)42)11-14-38(15-12-34)13-10-27(26-7-8-30(35)31(36)20-26)21-37(4)33(40)28-17-24(2)16-25(3)18-28/h6-9,16-20,27H,10-15,21-22H2,1-5H3/t27-/m1/s1
• InChIKey: ZLDGEACEGHAKAZ-HHHXNRCGSA-N
• XLogP: 6.98
• TPSA: 60.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.69
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-(5-methyl-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide?

The IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-(5-methyl-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide (CID 18392650) is N-[(2S)-2-(3,4-dichlorophenyl)-4-(5-methyl-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide.

What is the SMILES notation for N-[(2S)-2-(3,4-dichlorophenyl)-4-(5-methyl-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide?

The canonical SMILES for N-[(2S)-2-(3,4-dichlorophenyl)-4-(5-methyl-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide is Cc1cc(C)cc(C(=O)N(C)C[C@@H](CCN2CCC3(CC2)CN(S(C)(=O)=O)c2ccc(C)cc23)c2ccc(Cl)c(Cl)c2)c1.

What is the InChIKey of N-[(2S)-2-(3,4-dichlorophenyl)-4-(5-methyl-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide?

The InChIKey is ZLDGEACEGHAKAZ-HHHXNRCGSA-N. The full InChI is InChI=1S/C34H41Cl2N3O3S/c1-23-6-9-32-29(19-23)34(22-39(32)43(5,41)42)11-14-38(15-12-34)13-10-27(26-7-8-30(35)31(36)20-26)21-37(4)33(40)28-17-24(2)16-25(3)18-28/h6-9,16-20,27H,10-15,21-22H2,1-5H3/t27-/m1/s1.

What are the key properties of N-[(2S)-2-(3,4-dichlorophenyl)-4-(5-methyl-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide?

N-[(2S)-2-(3,4-dichlorophenyl)-4-(5-methyl-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide has a molecular weight of 642.69 g/mol, XLogP of 6.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(3,4-dichlorophenyl)-4-(5-methyl-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide is sourced from PubChem (CID 18392650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).