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

C28H29FN2O3S — CID 122545346

IUPAC5-(4-fluoro-2-methylphenyl)-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
SMILESCc1cc(F)ccc1-c1ccc2c(c1)C1(CCCC1)CN2C(=O)NCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C28H29FN2O3S/c1-19-15-22(29)8-11-24(19)21-7-12-26-25(16-21)28(13-3-4-14-28)18-31(26)27(32)30-17-20-5-9-23(10-6-20)35(2,33)34/h5-12,15-16H,3-4,13-14,17-18H2,1-2H3,(H,30,32)
InChIKeyBJPWRAKNVDCAJJ-UHFFFAOYSA-N
MW492.62 g/mol
LogP5.75
Rot. Bonds4

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

5-(4-fluoro-2-methylphenyl)-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide (PubChem CID 122545346) has the molecular formula C28H29FN2O3S and a molecular weight of 492.62 g/mol. Its IUPAC name is 5-(4-fluoro-2-methylphenyl)-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide.

Molecular Properties

Compound Name5-(4-fluoro-2-methylphenyl)-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
PubChem CID122545346
Molecular FormulaC28H29FN2O3S
Molecular Weight492.62 g/mol
Exact Mass492.19
IUPAC Name5-(4-fluoro-2-methylphenyl)-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
SMILESCc1cc(F)ccc1-c1ccc2c(c1)C1(CCCC1)CN2C(=O)NCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C28H29FN2O3S/c1-19-15-22(29)8-11-24(19)21-7-12-26-25(16-21)28(13-3-4-14-28)18-31(26)27(32)30-17-20-5-9-23(10-6-20)35(2,33)34/h5-12,15-16H,3-4,13-14,17-18H2,1-2H3,(H,30,32)
InChIKeyBJPWRAKNVDCAJJ-UHFFFAOYSA-N
XLogP5.75
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-2-methylphenyl)-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
The IUPAC name of 5-(4-fluoro-2-methylphenyl)-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide (CID 122545346) is 5-(4-fluoro-2-methylphenyl)-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide.
What is the SMILES notation for 5-(4-fluoro-2-methylphenyl)-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
The canonical SMILES for 5-(4-fluoro-2-methylphenyl)-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide is Cc1cc(F)ccc1-c1ccc2c(c1)C1(CCCC1)CN2C(=O)NCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 5-(4-fluoro-2-methylphenyl)-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
The InChIKey is BJPWRAKNVDCAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O3S/c1-19-15-22(29)8-11-24(19)21-7-12-26-25(16-21)28(13-3-4-14-28)18-31(26)27(32)30-17-20-5-9-23(10-6-20)35(2,33)34/h5-12,15-16H,3-4,13-14,17-18H2,1-2H3,(H,30,32).
What are the key properties of 5-(4-fluoro-2-methylphenyl)-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
5-(4-fluoro-2-methylphenyl)-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide has a molecular weight of 492.62 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-2-methylphenyl)-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide is sourced from PubChem (CID 122545346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).