N-(4-butylphenyl)-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxamide

C24H31N3O3S — CID 44573574

IUPACN-(4-butylphenyl)-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxamide
SMILESCCCCc1ccc(NC(=O)N2CCC3(CC2)CN(S(C)(=O)=O)c2ccccc23)cc1
InChIInChI=1S/C24H31N3O3S/c1-3-4-7-19-10-12-20(13-11-19)25-23(28)26-16-14-24(15-17-26)18-27(31(2,29)30)22-9-6-5-8-21(22)24/h5-6,8-13H,3-4,7,14-18H2,1-2H3,(H,25,28)
InChIKeyAFPGELQHFFQQQT-UHFFFAOYSA-N
MW441.60 g/mol
LogP4.37
Rot. Bonds5

About N-(4-butylphenyl)-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxamide

N-(4-butylphenyl)-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxamide (PubChem CID 44573574) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is N-(4-butylphenyl)-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxamide
PubChem CID44573574
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC NameN-(4-butylphenyl)-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxamide
SMILESCCCCc1ccc(NC(=O)N2CCC3(CC2)CN(S(C)(=O)=O)c2ccccc23)cc1
InChIInChI=1S/C24H31N3O3S/c1-3-4-7-19-10-12-20(13-11-19)25-23(28)26-16-14-24(15-17-26)18-27(31(2,29)30)22-9-6-5-8-21(22)24/h5-6,8-13H,3-4,7,14-18H2,1-2H3,(H,25,28)
InChIKeyAFPGELQHFFQQQT-UHFFFAOYSA-N
XLogP4.37
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxamide?
The IUPAC name of N-(4-butylphenyl)-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxamide (CID 44573574) is N-(4-butylphenyl)-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for N-(4-butylphenyl)-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxamide?
The canonical SMILES for N-(4-butylphenyl)-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxamide is CCCCc1ccc(NC(=O)N2CCC3(CC2)CN(S(C)(=O)=O)c2ccccc23)cc1.
What is the InChIKey of N-(4-butylphenyl)-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxamide?
The InChIKey is AFPGELQHFFQQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-3-4-7-19-10-12-20(13-11-19)25-23(28)26-16-14-24(15-17-26)18-27(31(2,29)30)22-9-6-5-8-21(22)24/h5-6,8-13H,3-4,7,14-18H2,1-2H3,(H,25,28).
What are the key properties of N-(4-butylphenyl)-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxamide?
N-(4-butylphenyl)-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxamide has a molecular weight of 441.60 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 44573574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).