3-chloro-N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzamide

C31H34Cl3N3O3S — CID 19366952

IUPAC3-chloro-N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzamide
SMILESCN(CC(CCN1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C31H34Cl3N3O3S/c1-35(30(38)23-6-5-7-25(32)18-23)20-24(22-10-11-27(33)28(34)19-22)12-15-36-16-13-31(14-17-36)21-37(41(2,39)40)29-9-4-3-8-26(29)31/h3-11,18-19,24H,12-17,20-21H2,1-2H3
InChIKeyLIOCCXPMFSJLFF-UHFFFAOYSA-N
MW635.06 g/mol
LogP6.71
Rot. Bonds8

About 3-chloro-N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzamide

3-chloro-N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzamide (PubChem CID 19366952) has the molecular formula C31H34Cl3N3O3S and a molecular weight of 635.06 g/mol. Its IUPAC name is 3-chloro-N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzamide
PubChem CID19366952
Molecular FormulaC31H34Cl3N3O3S
Molecular Weight635.06 g/mol
Exact Mass633.14
IUPAC Name3-chloro-N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzamide
SMILESCN(CC(CCN1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C31H34Cl3N3O3S/c1-35(30(38)23-6-5-7-25(32)18-23)20-24(22-10-11-27(33)28(34)19-22)12-15-36-16-13-31(14-17-36)21-37(41(2,39)40)29-9-4-3-8-26(29)31/h3-11,18-19,24H,12-17,20-21H2,1-2H3
InChIKeyLIOCCXPMFSJLFF-UHFFFAOYSA-N
XLogP6.71
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.06
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzamide?
The IUPAC name of 3-chloro-N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzamide (CID 19366952) is 3-chloro-N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzamide.
What is the SMILES notation for 3-chloro-N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzamide?
The canonical SMILES for 3-chloro-N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzamide is CN(CC(CCN1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzamide?
The InChIKey is LIOCCXPMFSJLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl3N3O3S/c1-35(30(38)23-6-5-7-25(32)18-23)20-24(22-10-11-27(33)28(34)19-22)12-15-36-16-13-31(14-17-36)21-37(41(2,39)40)29-9-4-3-8-26(29)31/h3-11,18-19,24H,12-17,20-21H2,1-2H3.
What are the key properties of 3-chloro-N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzamide?
3-chloro-N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzamide has a molecular weight of 635.06 g/mol, XLogP of 6.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzamide is sourced from PubChem (CID 19366952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).