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

C29H32Cl2N4O3S — CID 44536655

IUPAC1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylurea
SMILESCS(=O)(=O)N1CC2(CCN(CCC(NC(=O)Nc3ccccc3)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21
InChIInChI=1S/C29H32Cl2N4O3S/c1-39(37,38)35-20-29(23-9-5-6-10-27(23)35)14-17-34(18-15-29)16-13-26(21-11-12-24(30)25(31)19-21)33-28(36)32-22-7-3-2-4-8-22/h2-12,19,26H,13-18,20H2,1H3,(H2,32,33,36)
InChIKeyIWJLSJBNSKIEOP-UHFFFAOYSA-N
MW587.57 g/mol
LogP6.06
Rot. Bonds7

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

1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylurea (PubChem CID 44536655) has the molecular formula C29H32Cl2N4O3S and a molecular weight of 587.57 g/mol. Its IUPAC name is 1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylurea.

Molecular Properties

Compound Name1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylurea
PubChem CID44536655
Molecular FormulaC29H32Cl2N4O3S
Molecular Weight587.57 g/mol
Exact Mass586.16
IUPAC Name1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylurea
SMILESCS(=O)(=O)N1CC2(CCN(CCC(NC(=O)Nc3ccccc3)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21
InChIInChI=1S/C29H32Cl2N4O3S/c1-39(37,38)35-20-29(23-9-5-6-10-27(23)35)14-17-34(18-15-29)16-13-26(21-11-12-24(30)25(31)19-21)33-28(36)32-22-7-3-2-4-8-22/h2-12,19,26H,13-18,20H2,1H3,(H2,32,33,36)
InChIKeyIWJLSJBNSKIEOP-UHFFFAOYSA-N
XLogP6.06
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.57
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylurea?
The IUPAC name of 1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylurea (CID 44536655) is 1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylurea.
What is the SMILES notation for 1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylurea?
The canonical SMILES for 1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylurea is CS(=O)(=O)N1CC2(CCN(CCC(NC(=O)Nc3ccccc3)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21.
What is the InChIKey of 1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylurea?
The InChIKey is IWJLSJBNSKIEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N4O3S/c1-39(37,38)35-20-29(23-9-5-6-10-27(23)35)14-17-34(18-15-29)16-13-26(21-11-12-24(30)25(31)19-21)33-28(36)32-22-7-3-2-4-8-22/h2-12,19,26H,13-18,20H2,1H3,(H2,32,33,36).
What are the key properties of 1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylurea?
1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylurea has a molecular weight of 587.57 g/mol, XLogP of 6.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylurea is sourced from PubChem (CID 44536655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).