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

C28H29FN2O2S — CID 134549111

IUPAC5-(4-fluoro-2-methylphenyl)-N-[(4-methylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
SMILESCc1cc(F)ccc1-c1ccc2c(c1)C1(CCCC1)CN2C(=O)NCc1ccc(S(C)=O)cc1
InChIInChI=1S/C28H29FN2O2S/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)34(2)33/h5-12,15-16H,3-4,13-14,17-18H2,1-2H3,(H,30,32)
InChIKeyUSQODGRRFOOOGN-UHFFFAOYSA-N
MW476.62 g/mol
LogP6.08
Rot. Bonds4

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

5-(4-fluoro-2-methylphenyl)-N-[(4-methylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide (PubChem CID 134549111) has the molecular formula C28H29FN2O2S and a molecular weight of 476.62 g/mol. Its IUPAC name is 5-(4-fluoro-2-methylphenyl)-N-[(4-methylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide.

Molecular Properties

Compound Name5-(4-fluoro-2-methylphenyl)-N-[(4-methylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
PubChem CID134549111
Molecular FormulaC28H29FN2O2S
Molecular Weight476.62 g/mol
Exact Mass476.19
IUPAC Name5-(4-fluoro-2-methylphenyl)-N-[(4-methylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
SMILESCc1cc(F)ccc1-c1ccc2c(c1)C1(CCCC1)CN2C(=O)NCc1ccc(S(C)=O)cc1
InChIInChI=1S/C28H29FN2O2S/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)34(2)33/h5-12,15-16H,3-4,13-14,17-18H2,1-2H3,(H,30,32)
InChIKeyUSQODGRRFOOOGN-UHFFFAOYSA-N
XLogP6.08
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-2-methylphenyl)-N-[(4-methylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
The IUPAC name of 5-(4-fluoro-2-methylphenyl)-N-[(4-methylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide (CID 134549111) is 5-(4-fluoro-2-methylphenyl)-N-[(4-methylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide.
What is the SMILES notation for 5-(4-fluoro-2-methylphenyl)-N-[(4-methylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
The canonical SMILES for 5-(4-fluoro-2-methylphenyl)-N-[(4-methylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide is Cc1cc(F)ccc1-c1ccc2c(c1)C1(CCCC1)CN2C(=O)NCc1ccc(S(C)=O)cc1.
What is the InChIKey of 5-(4-fluoro-2-methylphenyl)-N-[(4-methylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
The InChIKey is USQODGRRFOOOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O2S/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)34(2)33/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-methylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
5-(4-fluoro-2-methylphenyl)-N-[(4-methylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide has a molecular weight of 476.62 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-2-methylphenyl)-N-[(4-methylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide is sourced from PubChem (CID 134549111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).