1-methylsulfonyl-N-[4-(triazol-2-yl)phenyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxamide

C22H24N6O3S — CID 45481643

IUPAC1-methylsulfonyl-N-[4-(triazol-2-yl)phenyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxamide
SMILESCS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccc(-n4nccn4)cc3)CC2)c2ccccc21
InChIInChI=1S/C22H24N6O3S/c1-32(30,31)27-16-22(19-4-2-3-5-20(19)27)10-14-26(15-11-22)21(29)25-17-6-8-18(9-7-17)28-23-12-13-24-28/h2-9,12-13H,10-11,14-16H2,1H3,(H,25,29)
InChIKeyJYZQIIGKTXYDBZ-UHFFFAOYSA-N
MW452.54 g/mol
LogP2.61
Rot. Bonds3

About 1-methylsulfonyl-N-[4-(triazol-2-yl)phenyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxamide

1-methylsulfonyl-N-[4-(triazol-2-yl)phenyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxamide (PubChem CID 45481643) has the molecular formula C22H24N6O3S and a molecular weight of 452.54 g/mol. Its IUPAC name is 1-methylsulfonyl-N-[4-(triazol-2-yl)phenyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-[4-(triazol-2-yl)phenyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxamide
PubChem CID45481643
Molecular FormulaC22H24N6O3S
Molecular Weight452.54 g/mol
Exact Mass452.16
IUPAC Name1-methylsulfonyl-N-[4-(triazol-2-yl)phenyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxamide
SMILESCS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccc(-n4nccn4)cc3)CC2)c2ccccc21
InChIInChI=1S/C22H24N6O3S/c1-32(30,31)27-16-22(19-4-2-3-5-20(19)27)10-14-26(15-11-22)21(29)25-17-6-8-18(9-7-17)28-23-12-13-24-28/h2-9,12-13H,10-11,14-16H2,1H3,(H,25,29)
InChIKeyJYZQIIGKTXYDBZ-UHFFFAOYSA-N
XLogP2.61
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-methylsulfonyl-N-(4-pyrazol-1-ylphenyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide
CID 45481642

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-[4-(triazol-2-yl)phenyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxamide?
The IUPAC name of 1-methylsulfonyl-N-[4-(triazol-2-yl)phenyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxamide (CID 45481643) is 1-methylsulfonyl-N-[4-(triazol-2-yl)phenyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-N-[4-(triazol-2-yl)phenyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxamide?
The canonical SMILES for 1-methylsulfonyl-N-[4-(triazol-2-yl)phenyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxamide is CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccc(-n4nccn4)cc3)CC2)c2ccccc21.
What is the InChIKey of 1-methylsulfonyl-N-[4-(triazol-2-yl)phenyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxamide?
The InChIKey is JYZQIIGKTXYDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3S/c1-32(30,31)27-16-22(19-4-2-3-5-20(19)27)10-14-26(15-11-22)21(29)25-17-6-8-18(9-7-17)28-23-12-13-24-28/h2-9,12-13H,10-11,14-16H2,1H3,(H,25,29).
What are the key properties of 1-methylsulfonyl-N-[4-(triazol-2-yl)phenyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxamide?
1-methylsulfonyl-N-[4-(triazol-2-yl)phenyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxamide has a molecular weight of 452.54 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-[4-(triazol-2-yl)phenyl]spiro[2H-indole-3,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 45481643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).