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

C30H32Cl4N4O3S — CID 44536658

IUPAC1-[(3,4-dichlorophenyl)methyl]-3-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]urea
SMILESCS(=O)(=O)N1CC2(CCN(CCC(NC(=O)NCc3ccc(Cl)c(Cl)c3)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21
InChIInChI=1S/C30H32Cl4N4O3S/c1-42(40,41)38-19-30(22-4-2-3-5-28(22)38)11-14-37(15-12-30)13-10-27(21-7-9-24(32)26(34)17-21)36-29(39)35-18-20-6-8-23(31)25(33)16-20/h2-9,16-17,27H,10-15,18-19H2,1H3,(H2,35,36,39)
InChIKeyWKKXFGIJMRPOAF-UHFFFAOYSA-N
MW670.49 g/mol
LogP7.04
Rot. Bonds8

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

1-[(3,4-dichlorophenyl)methyl]-3-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]urea (PubChem CID 44536658) has the molecular formula C30H32Cl4N4O3S and a molecular weight of 670.49 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]urea.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]urea
PubChem CID44536658
Molecular FormulaC30H32Cl4N4O3S
Molecular Weight670.49 g/mol
Exact Mass668.09
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]urea
SMILESCS(=O)(=O)N1CC2(CCN(CCC(NC(=O)NCc3ccc(Cl)c(Cl)c3)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21
InChIInChI=1S/C30H32Cl4N4O3S/c1-42(40,41)38-19-30(22-4-2-3-5-28(22)38)11-14-37(15-12-30)13-10-27(21-7-9-24(32)26(34)17-21)36-29(39)35-18-20-6-8-23(31)25(33)16-20/h2-9,16-17,27H,10-15,18-19H2,1H3,(H2,35,36,39)
InChIKeyWKKXFGIJMRPOAF-UHFFFAOYSA-N
XLogP7.04
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.49
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]urea?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]urea (CID 44536658) is 1-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)methyl]-3-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]urea?
The canonical SMILES for 1-[(3,4-dichlorophenyl)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)NCc3ccc(Cl)c(Cl)c3)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]urea?
The InChIKey is WKKXFGIJMRPOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl4N4O3S/c1-42(40,41)38-19-30(22-4-2-3-5-28(22)38)11-14-37(15-12-30)13-10-27(21-7-9-24(32)26(34)17-21)36-29(39)35-18-20-6-8-23(31)25(33)16-20/h2-9,16-17,27H,10-15,18-19H2,1H3,(H2,35,36,39).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]urea?
1-[(3,4-dichlorophenyl)methyl]-3-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]urea has a molecular weight of 670.49 g/mol, XLogP of 7.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-3-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]urea is sourced from PubChem (CID 44536658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).