N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide

C33H39Cl2N3O2S — CID 67760504

IUPACN-[2-(3,4-dichlorophenyl)-4-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide
SMILESCc1cc(C)cc(C(=O)N(C)CC(CCN2CCC3(CC2)CN(S(C)=O)c2ccccc23)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C33H39Cl2N3O2S/c1-23-17-24(2)19-27(18-23)32(39)36(3)21-26(25-9-10-29(34)30(35)20-25)11-14-37-15-12-33(13-16-37)22-38(41(4)40)31-8-6-5-7-28(31)33/h5-10,17-20,26H,11-16,21-22H2,1-4H3
InChIKeyUTRRAJXTJUTWEL-UHFFFAOYSA-N
MW612.67 g/mol
LogP7.00
Rot. Bonds8

About N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide

N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide (PubChem CID 67760504) has the molecular formula C33H39Cl2N3O2S and a molecular weight of 612.67 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-4-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide
PubChem CID67760504
Molecular FormulaC33H39Cl2N3O2S
Molecular Weight612.67 g/mol
Exact Mass611.21
IUPAC NameN-[2-(3,4-dichlorophenyl)-4-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide
SMILESCc1cc(C)cc(C(=O)N(C)CC(CCN2CCC3(CC2)CN(S(C)=O)c2ccccc23)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C33H39Cl2N3O2S/c1-23-17-24(2)19-27(18-23)32(39)36(3)21-26(25-9-10-29(34)30(35)20-25)11-14-37-15-12-33(13-16-37)22-38(41(4)40)31-8-6-5-7-28(31)33/h5-10,17-20,26H,11-16,21-22H2,1-4H3
InChIKeyUTRRAJXTJUTWEL-UHFFFAOYSA-N
XLogP7.00
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.67
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide?
The IUPAC name of N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide (CID 67760504) is N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide is Cc1cc(C)cc(C(=O)N(C)CC(CCN2CCC3(CC2)CN(S(C)=O)c2ccccc23)c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide?
The InChIKey is UTRRAJXTJUTWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39Cl2N3O2S/c1-23-17-24(2)19-27(18-23)32(39)36(3)21-26(25-9-10-29(34)30(35)20-25)11-14-37-15-12-33(13-16-37)22-38(41(4)40)31-8-6-5-7-28(31)33/h5-10,17-20,26H,11-16,21-22H2,1-4H3.
What are the key properties of N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide?
N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide has a molecular weight of 612.67 g/mol, XLogP of 7.00, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide is sourced from PubChem (CID 67760504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).