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

C29H31FN2O3S — CID 122545331

IUPACN-[(4-ethylsulfonylphenyl)methyl]-5-(4-fluoro-2-methylphenyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3cc(-c4ccc(F)cc4C)ccc32)cc1
InChIInChI=1S/C29H31FN2O3S/c1-3-36(34,35)24-10-6-21(7-11-24)18-31-28(33)32-19-29(14-4-5-15-29)26-17-22(8-13-27(26)32)25-12-9-23(30)16-20(25)2/h6-13,16-17H,3-5,14-15,18-19H2,1-2H3,(H,31,33)
InChIKeyOHLUNTQMYMLSSG-UHFFFAOYSA-N
MW506.64 g/mol
LogP6.14
Rot. Bonds5

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

N-[(4-ethylsulfonylphenyl)methyl]-5-(4-fluoro-2-methylphenyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide (PubChem CID 122545331) has the molecular formula C29H31FN2O3S and a molecular weight of 506.64 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-5-(4-fluoro-2-methylphenyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylsulfonylphenyl)methyl]-5-(4-fluoro-2-methylphenyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
PubChem CID122545331
Molecular FormulaC29H31FN2O3S
Molecular Weight506.64 g/mol
Exact Mass506.20
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]-5-(4-fluoro-2-methylphenyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3cc(-c4ccc(F)cc4C)ccc32)cc1
InChIInChI=1S/C29H31FN2O3S/c1-3-36(34,35)24-10-6-21(7-11-24)18-31-28(33)32-19-29(14-4-5-15-29)26-17-22(8-13-27(26)32)25-12-9-23(30)16-20(25)2/h6-13,16-17H,3-5,14-15,18-19H2,1-2H3,(H,31,33)
InChIKeyOHLUNTQMYMLSSG-UHFFFAOYSA-N
XLogP6.14
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.64
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-5-(4-fluoro-2-methylphenyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-5-(4-fluoro-2-methylphenyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide (CID 122545331) is N-[(4-ethylsulfonylphenyl)methyl]-5-(4-fluoro-2-methylphenyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide.
What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-5-(4-fluoro-2-methylphenyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-5-(4-fluoro-2-methylphenyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3cc(-c4ccc(F)cc4C)ccc32)cc1.
What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-5-(4-fluoro-2-methylphenyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
The InChIKey is OHLUNTQMYMLSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O3S/c1-3-36(34,35)24-10-6-21(7-11-24)18-31-28(33)32-19-29(14-4-5-15-29)26-17-22(8-13-27(26)32)25-12-9-23(30)16-20(25)2/h6-13,16-17H,3-5,14-15,18-19H2,1-2H3,(H,31,33).
What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-5-(4-fluoro-2-methylphenyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
N-[(4-ethylsulfonylphenyl)methyl]-5-(4-fluoro-2-methylphenyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide has a molecular weight of 506.64 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfonylphenyl)methyl]-5-(4-fluoro-2-methylphenyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide is sourced from PubChem (CID 122545331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).