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

C32H37Cl2N3O3S — CID 19367003

IUPACN-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3-dimethylbenzamide
SMILESCc1cccc(C(=O)N(C)CC(CCN2CCC3(CC2)CN(S(C)(=O)=O)c2ccccc23)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C32H37Cl2N3O3S/c1-23-7-6-8-25(19-23)31(38)35(2)21-26(24-11-12-28(33)29(34)20-24)13-16-36-17-14-32(15-18-36)22-37(41(3,39)40)30-10-5-4-9-27(30)32/h4-12,19-20,26H,13-18,21-22H2,1-3H3
InChIKeyORSLGGMTQFMBLF-UHFFFAOYSA-N
MW614.64 g/mol
LogP6.36
Rot. Bonds8

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

N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3-dimethylbenzamide (PubChem CID 19367003) has the molecular formula C32H37Cl2N3O3S and a molecular weight of 614.64 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3-dimethylbenzamide
PubChem CID19367003
Molecular FormulaC32H37Cl2N3O3S
Molecular Weight614.64 g/mol
Exact Mass613.19
IUPAC NameN-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3-dimethylbenzamide
SMILESCc1cccc(C(=O)N(C)CC(CCN2CCC3(CC2)CN(S(C)(=O)=O)c2ccccc23)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C32H37Cl2N3O3S/c1-23-7-6-8-25(19-23)31(38)35(2)21-26(24-11-12-28(33)29(34)20-24)13-16-36-17-14-32(15-18-36)22-37(41(3,39)40)30-10-5-4-9-27(30)32/h4-12,19-20,26H,13-18,21-22H2,1-3H3
InChIKeyORSLGGMTQFMBLF-UHFFFAOYSA-N
XLogP6.36
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.64
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3-dimethylbenzamide?
The IUPAC name of N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3-dimethylbenzamide (CID 19367003) is N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3-dimethylbenzamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3-dimethylbenzamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3-dimethylbenzamide is Cc1cccc(C(=O)N(C)CC(CCN2CCC3(CC2)CN(S(C)(=O)=O)c2ccccc23)c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3-dimethylbenzamide?
The InChIKey is ORSLGGMTQFMBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37Cl2N3O3S/c1-23-7-6-8-25(19-23)31(38)35(2)21-26(24-11-12-28(33)29(34)20-24)13-16-36-17-14-32(15-18-36)22-37(41(3,39)40)30-10-5-4-9-27(30)32/h4-12,19-20,26H,13-18,21-22H2,1-3H3.
What are the key properties of N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3-dimethylbenzamide?
N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3-dimethylbenzamide has a molecular weight of 614.64 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3-dimethylbenzamide is sourced from PubChem (CID 19367003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).