N-[[4-(methylsulfamoyl)phenyl]methyl]-5-(3-pyrrolidin-1-ylphenyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide

C31H36N4O3S — CID 122545368

IUPACN-[[4-(methylsulfamoyl)phenyl]methyl]-5-(3-pyrrolidin-1-ylphenyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
SMILESCNS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3cc(-c4cccc(N5CCCC5)c4)ccc32)cc1
InChIInChI=1S/C31H36N4O3S/c1-32-39(37,38)27-12-9-23(10-13-27)21-33-30(36)35-22-31(15-2-3-16-31)28-20-25(11-14-29(28)35)24-7-6-8-26(19-24)34-17-4-5-18-34/h6-14,19-20,32H,2-5,15-18,21-22H2,1H3,(H,33,36)
InChIKeyYEWUVYOHUNTWMZ-UHFFFAOYSA-N
MW544.72 g/mol
LogP5.40
Rot. Bonds6

About N-[[4-(methylsulfamoyl)phenyl]methyl]-5-(3-pyrrolidin-1-ylphenyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide

N-[[4-(methylsulfamoyl)phenyl]methyl]-5-(3-pyrrolidin-1-ylphenyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide (PubChem CID 122545368) has the molecular formula C31H36N4O3S and a molecular weight of 544.72 g/mol. Its IUPAC name is N-[[4-(methylsulfamoyl)phenyl]methyl]-5-(3-pyrrolidin-1-ylphenyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(methylsulfamoyl)phenyl]methyl]-5-(3-pyrrolidin-1-ylphenyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
PubChem CID122545368
Molecular FormulaC31H36N4O3S
Molecular Weight544.72 g/mol
Exact Mass544.25
IUPAC NameN-[[4-(methylsulfamoyl)phenyl]methyl]-5-(3-pyrrolidin-1-ylphenyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
SMILESCNS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3cc(-c4cccc(N5CCCC5)c4)ccc32)cc1
InChIInChI=1S/C31H36N4O3S/c1-32-39(37,38)27-12-9-23(10-13-27)21-33-30(36)35-22-31(15-2-3-16-31)28-20-25(11-14-29(28)35)24-7-6-8-26(19-24)34-17-4-5-18-34/h6-14,19-20,32H,2-5,15-18,21-22H2,1H3,(H,33,36)
InChIKeyYEWUVYOHUNTWMZ-UHFFFAOYSA-N
XLogP5.40
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.72
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(methylsulfamoyl)phenyl]methyl]-5-(3-pyrrolidin-1-ylphenyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
The IUPAC name of N-[[4-(methylsulfamoyl)phenyl]methyl]-5-(3-pyrrolidin-1-ylphenyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide (CID 122545368) is N-[[4-(methylsulfamoyl)phenyl]methyl]-5-(3-pyrrolidin-1-ylphenyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide.
What is the SMILES notation for N-[[4-(methylsulfamoyl)phenyl]methyl]-5-(3-pyrrolidin-1-ylphenyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
The canonical SMILES for N-[[4-(methylsulfamoyl)phenyl]methyl]-5-(3-pyrrolidin-1-ylphenyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide is CNS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3cc(-c4cccc(N5CCCC5)c4)ccc32)cc1.
What is the InChIKey of N-[[4-(methylsulfamoyl)phenyl]methyl]-5-(3-pyrrolidin-1-ylphenyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
The InChIKey is YEWUVYOHUNTWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O3S/c1-32-39(37,38)27-12-9-23(10-13-27)21-33-30(36)35-22-31(15-2-3-16-31)28-20-25(11-14-29(28)35)24-7-6-8-26(19-24)34-17-4-5-18-34/h6-14,19-20,32H,2-5,15-18,21-22H2,1H3,(H,33,36).
What are the key properties of N-[[4-(methylsulfamoyl)phenyl]methyl]-5-(3-pyrrolidin-1-ylphenyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
N-[[4-(methylsulfamoyl)phenyl]methyl]-5-(3-pyrrolidin-1-ylphenyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide has a molecular weight of 544.72 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(methylsulfamoyl)phenyl]methyl]-5-(3-pyrrolidin-1-ylphenyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide is sourced from PubChem (CID 122545368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).