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

C33H39Cl2N3O3S — CID 19367029

IUPACN-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[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)=O)c2ccccc23)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C33H39Cl2N3O3S/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(42(4,40)41)31-8-6-5-7-28(31)33/h5-10,17-20,26H,11-16,21-22H2,1-4H3
InChIKeyPEJKKHPYETZRTK-UHFFFAOYSA-N
MW628.67 g/mol
LogP6.67
Rot. Bonds8

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

N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide (PubChem CID 19367029) has the molecular formula C33H39Cl2N3O3S and a molecular weight of 628.67 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide
PubChem CID19367029
Molecular FormulaC33H39Cl2N3O3S
Molecular Weight628.67 g/mol
Exact Mass627.21
IUPAC NameN-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[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)=O)c2ccccc23)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C33H39Cl2N3O3S/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(42(4,40)41)31-8-6-5-7-28(31)33/h5-10,17-20,26H,11-16,21-22H2,1-4H3
InChIKeyPEJKKHPYETZRTK-UHFFFAOYSA-N
XLogP6.67
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.67
LogP ≤ 56.67
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,3,5-trimethylbenzamide?
The IUPAC name of N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide (CID 19367029) is N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[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-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[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)=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,3,5-trimethylbenzamide?
The InChIKey is PEJKKHPYETZRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39Cl2N3O3S/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(42(4,40)41)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-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide?
N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide has a molecular weight of 628.67 g/mol, XLogP of 6.67, 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,3,5-trimethylbenzamide is sourced from PubChem (CID 19367029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).