(2S)-3-[(4-chlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylamino]-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one

C30H32Cl3N3O4S — CID 10484232

About (2S)-3-[(4-chlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylamino]-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one

(2S)-3-[(4-chlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylamino]-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one (PubChem CID 10484232) has the molecular formula C30H32Cl3N3O4S and a molecular weight of 637.03 g/mol. Its IUPAC name is (2S)-3-[(4-chlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylamino]-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one.

Molecular Properties

• Compound Name: (2S)-3-[(4-chlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylamino]-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one
• PubChem CID: 10484232
• Molecular Formula: C30H32Cl3N3O4S
• Molecular Weight: 637.03 g/mol
• Exact Mass: 635.12
• IUPAC Name: (2S)-3-[(4-chlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylamino]-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one
• SMILES: CS(=O)(=O)N1CC2(CCN(C(=O)[C@H](COCc3ccc(Cl)cc3)NCc3ccc(Cl)c(Cl)c3)CC2)c2ccccc21
• InChI: InChI=1S/C30H32Cl3N3O4S/c1-41(38,39)36-20-30(24-4-2-3-5-28(24)36)12-14-35(15-13-30)29(37)27(19-40-18-21-6-9-23(31)10-7-21)34-17-22-8-11-25(32)26(33)16-22/h2-11,16,27,34H,12-15,17-20H2,1H3/t27-/m0/s1
• InChIKey: WERILZBFRFDDLU-MHZLTWQESA-N
• XLogP: 5.66
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.03
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(4-chlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylamino]-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one?

The IUPAC name of (2S)-3-[(4-chlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylamino]-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one (CID 10484232) is (2S)-3-[(4-chlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylamino]-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one.

What is the SMILES notation for (2S)-3-[(4-chlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylamino]-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one?

The canonical SMILES for (2S)-3-[(4-chlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylamino]-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one is CS(=O)(=O)N1CC2(CCN(C(=O)[C@H](COCc3ccc(Cl)cc3)NCc3ccc(Cl)c(Cl)c3)CC2)c2ccccc21.

What is the InChIKey of (2S)-3-[(4-chlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylamino]-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one?

The InChIKey is WERILZBFRFDDLU-MHZLTWQESA-N. The full InChI is InChI=1S/C30H32Cl3N3O4S/c1-41(38,39)36-20-30(24-4-2-3-5-28(24)36)12-14-35(15-13-30)29(37)27(19-40-18-21-6-9-23(31)10-7-21)34-17-22-8-11-25(32)26(33)16-22/h2-11,16,27,34H,12-15,17-20H2,1H3/t27-/m0/s1.

What are the key properties of (2S)-3-[(4-chlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylamino]-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one?

(2S)-3-[(4-chlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylamino]-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one has a molecular weight of 637.03 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(4-chlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylamino]-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one is sourced from PubChem (CID 10484232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).