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

C34H41Cl2N3O4S — CID 18392649

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

N-[(2S)-2-(3,4-dichlorophenyl)-4-(5-methoxy-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide (PubChem CID 18392649) has the molecular formula C34H41Cl2N3O4S and a molecular weight of 658.69 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dichlorophenyl)-4-(5-methoxy-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-methoxy-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide
• PubChem CID: 18392649
• Molecular Formula: C34H41Cl2N3O4S
• Molecular Weight: 658.69 g/mol
• Exact Mass: 657.22
• IUPAC Name: N-[(2S)-2-(3,4-dichlorophenyl)-4-(5-methoxy-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide
• SMILES: COc1ccc2c(c1)C1(CCN(CC[C@H](CN(C)C(=O)c3cc(C)cc(C)c3)c3ccc(Cl)c(Cl)c3)CC1)CN2S(C)(=O)=O
• InChI: InChI=1S/C34H41Cl2N3O4S/c1-23-16-24(2)18-27(17-23)33(40)37(3)21-26(25-6-8-30(35)31(36)19-25)10-13-38-14-11-34(12-15-38)22-39(44(5,41)42)32-9-7-28(43-4)20-29(32)34/h6-9,16-20,26H,10-15,21-22H2,1-5H3/t26-/m1/s1
• InChIKey: PEXRBOOPSIGLNB-AREMUKBSSA-N
• XLogP: 6.68
• TPSA: 70.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.69
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-(5-methoxy-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-methoxy-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide (CID 18392649) is N-[(2S)-2-(3,4-dichlorophenyl)-4-(5-methoxy-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-methoxy-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-methoxy-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide is COc1ccc2c(c1)C1(CCN(CC[C@H](CN(C)C(=O)c3cc(C)cc(C)c3)c3ccc(Cl)c(Cl)c3)CC1)CN2S(C)(=O)=O.

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

The InChIKey is PEXRBOOPSIGLNB-AREMUKBSSA-N. The full InChI is InChI=1S/C34H41Cl2N3O4S/c1-23-16-24(2)18-27(17-23)33(40)37(3)21-26(25-6-8-30(35)31(36)19-25)10-13-38-14-11-34(12-15-38)22-39(44(5,41)42)32-9-7-28(43-4)20-29(32)34/h6-9,16-20,26H,10-15,21-22H2,1-5H3/t26-/m1/s1.

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

N-[(2S)-2-(3,4-dichlorophenyl)-4-(5-methoxy-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide has a molecular weight of 658.69 g/mol, XLogP of 6.68, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(3,4-dichlorophenyl)-4-(5-methoxy-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide is sourced from PubChem (CID 18392649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).