1-[(2-chlorophenyl)methyl]-3-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]urea

C30H33Cl3N4O3S — CID 44536657

About 1-[(2-chlorophenyl)methyl]-3-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]urea

1-[(2-chlorophenyl)methyl]-3-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]urea (PubChem CID 44536657) has the molecular formula C30H33Cl3N4O3S and a molecular weight of 636.05 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]urea.

Molecular Properties

• Compound Name: 1-[(2-chlorophenyl)methyl]-3-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]urea
• PubChem CID: 44536657
• Molecular Formula: C30H33Cl3N4O3S
• Molecular Weight: 636.05 g/mol
• Exact Mass: 634.13
• IUPAC Name: 1-[(2-chlorophenyl)methyl]-3-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]urea
• SMILES: CS(=O)(=O)N1CC2(CCN(CCC(NC(=O)NCc3ccccc3Cl)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21
• InChI: InChI=1S/C30H33Cl3N4O3S/c1-41(39,40)37-20-30(23-7-3-5-9-28(23)37)13-16-36(17-14-30)15-12-27(21-10-11-25(32)26(33)18-21)35-29(38)34-19-22-6-2-4-8-24(22)31/h2-11,18,27H,12-17,19-20H2,1H3,(H2,34,35,38)
• InChIKey: XGGIQPIDJMSEAH-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.05
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]urea?

The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]urea (CID 44536657) is 1-[(2-chlorophenyl)methyl]-3-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]urea.

What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]urea?

The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]urea is CS(=O)(=O)N1CC2(CCN(CCC(NC(=O)NCc3ccccc3Cl)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21.

What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]urea?

The InChIKey is XGGIQPIDJMSEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl3N4O3S/c1-41(39,40)37-20-30(23-7-3-5-9-28(23)37)13-16-36(17-14-30)15-12-27(21-10-11-25(32)26(33)18-21)35-29(38)34-19-22-6-2-4-8-24(22)31/h2-11,18,27H,12-17,19-20H2,1H3,(H2,34,35,38).

What are the key properties of 1-[(2-chlorophenyl)methyl]-3-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]urea?

1-[(2-chlorophenyl)methyl]-3-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]urea has a molecular weight of 636.05 g/mol, XLogP of 6.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chlorophenyl)methyl]-3-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]urea is sourced from PubChem (CID 44536657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).