1-methylsulfonyl-N-(4-phenylphenyl)spiro[2H-indole-3,4'-cyclohexane]-1'-carboxamide

C27H28N2O3S — CID 18004985

IUPAC1-methylsulfonyl-N-(4-phenylphenyl)spiro[2H-indole-3,4'-cyclohexane]-1'-carboxamide
SMILESCS(=O)(=O)N1CC2(CCC(C(=O)Nc3ccc(-c4ccccc4)cc3)CC2)c2ccccc21
InChIInChI=1S/C27H28N2O3S/c1-33(31,32)29-19-27(24-9-5-6-10-25(24)29)17-15-22(16-18-27)26(30)28-23-13-11-21(12-14-23)20-7-3-2-4-8-20/h2-14,22H,15-19H2,1H3,(H,28,30)
InChIKeyTVIMSZUYSVNLTK-UHFFFAOYSA-N
MW460.60 g/mol
LogP5.20
Rot. Bonds4

About 1-methylsulfonyl-N-(4-phenylphenyl)spiro[2H-indole-3,4'-cyclohexane]-1'-carboxamide

1-methylsulfonyl-N-(4-phenylphenyl)spiro[2H-indole-3,4'-cyclohexane]-1'-carboxamide (PubChem CID 18004985) has the molecular formula C27H28N2O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is 1-methylsulfonyl-N-(4-phenylphenyl)spiro[2H-indole-3,4'-cyclohexane]-1'-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-(4-phenylphenyl)spiro[2H-indole-3,4'-cyclohexane]-1'-carboxamide
PubChem CID18004985
Molecular FormulaC27H28N2O3S
Molecular Weight460.60 g/mol
Exact Mass460.18
IUPAC Name1-methylsulfonyl-N-(4-phenylphenyl)spiro[2H-indole-3,4'-cyclohexane]-1'-carboxamide
SMILESCS(=O)(=O)N1CC2(CCC(C(=O)Nc3ccc(-c4ccccc4)cc3)CC2)c2ccccc21
InChIInChI=1S/C27H28N2O3S/c1-33(31,32)29-19-27(24-9-5-6-10-25(24)29)17-15-22(16-18-27)26(30)28-23-13-11-21(12-14-23)20-7-3-2-4-8-20/h2-14,22H,15-19H2,1H3,(H,28,30)
InChIKeyTVIMSZUYSVNLTK-UHFFFAOYSA-N
XLogP5.20
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-(4-phenylphenyl)spiro[2H-indole-3,4'-cyclohexane]-1'-carboxamide?
The IUPAC name of 1-methylsulfonyl-N-(4-phenylphenyl)spiro[2H-indole-3,4'-cyclohexane]-1'-carboxamide (CID 18004985) is 1-methylsulfonyl-N-(4-phenylphenyl)spiro[2H-indole-3,4'-cyclohexane]-1'-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-N-(4-phenylphenyl)spiro[2H-indole-3,4'-cyclohexane]-1'-carboxamide?
The canonical SMILES for 1-methylsulfonyl-N-(4-phenylphenyl)spiro[2H-indole-3,4'-cyclohexane]-1'-carboxamide is CS(=O)(=O)N1CC2(CCC(C(=O)Nc3ccc(-c4ccccc4)cc3)CC2)c2ccccc21.
What is the InChIKey of 1-methylsulfonyl-N-(4-phenylphenyl)spiro[2H-indole-3,4'-cyclohexane]-1'-carboxamide?
The InChIKey is TVIMSZUYSVNLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3S/c1-33(31,32)29-19-27(24-9-5-6-10-25(24)29)17-15-22(16-18-27)26(30)28-23-13-11-21(12-14-23)20-7-3-2-4-8-20/h2-14,22H,15-19H2,1H3,(H,28,30).
What are the key properties of 1-methylsulfonyl-N-(4-phenylphenyl)spiro[2H-indole-3,4'-cyclohexane]-1'-carboxamide?
1-methylsulfonyl-N-(4-phenylphenyl)spiro[2H-indole-3,4'-cyclohexane]-1'-carboxamide has a molecular weight of 460.60 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-(4-phenylphenyl)spiro[2H-indole-3,4'-cyclohexane]-1'-carboxamide is sourced from PubChem (CID 18004985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).