5-(2-cyano-4-methylphenyl)-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide

C30H31N3O3S — CID 122545403

IUPAC5-(2-cyano-4-methylphenyl)-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3cc(-c4ccc(C)cc4C#N)ccc32)cc1
InChIInChI=1S/C30H31N3O3S/c1-3-37(35,36)25-10-7-22(8-11-25)19-32-29(34)33-20-30(14-4-5-15-30)27-17-23(9-13-28(27)33)26-12-6-21(2)16-24(26)18-31/h6-13,16-17H,3-5,14-15,19-20H2,1-2H3,(H,32,34)
InChIKeyHGZKSZZYMBNUFT-UHFFFAOYSA-N
MW513.66 g/mol
LogP5.87
Rot. Bonds5

About 5-(2-cyano-4-methylphenyl)-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide

5-(2-cyano-4-methylphenyl)-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide (PubChem CID 122545403) has the molecular formula C30H31N3O3S and a molecular weight of 513.66 g/mol. Its IUPAC name is 5-(2-cyano-4-methylphenyl)-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide.

Molecular Properties

Compound Name5-(2-cyano-4-methylphenyl)-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
PubChem CID122545403
Molecular FormulaC30H31N3O3S
Molecular Weight513.66 g/mol
Exact Mass513.21
IUPAC Name5-(2-cyano-4-methylphenyl)-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3cc(-c4ccc(C)cc4C#N)ccc32)cc1
InChIInChI=1S/C30H31N3O3S/c1-3-37(35,36)25-10-7-22(8-11-25)19-32-29(34)33-20-30(14-4-5-15-30)27-17-23(9-13-28(27)33)26-12-6-21(2)16-24(26)18-31/h6-13,16-17H,3-5,14-15,19-20H2,1-2H3,(H,32,34)
InChIKeyHGZKSZZYMBNUFT-UHFFFAOYSA-N
XLogP5.87
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.66
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-cyano-4-methylphenyl)-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
The IUPAC name of 5-(2-cyano-4-methylphenyl)-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide (CID 122545403) is 5-(2-cyano-4-methylphenyl)-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide.
What is the SMILES notation for 5-(2-cyano-4-methylphenyl)-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
The canonical SMILES for 5-(2-cyano-4-methylphenyl)-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3cc(-c4ccc(C)cc4C#N)ccc32)cc1.
What is the InChIKey of 5-(2-cyano-4-methylphenyl)-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
The InChIKey is HGZKSZZYMBNUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3S/c1-3-37(35,36)25-10-7-22(8-11-25)19-32-29(34)33-20-30(14-4-5-15-30)27-17-23(9-13-28(27)33)26-12-6-21(2)16-24(26)18-31/h6-13,16-17H,3-5,14-15,19-20H2,1-2H3,(H,32,34).
What are the key properties of 5-(2-cyano-4-methylphenyl)-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
5-(2-cyano-4-methylphenyl)-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide has a molecular weight of 513.66 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyano-4-methylphenyl)-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide is sourced from PubChem (CID 122545403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).