(2S,3S)-2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylspiro[2H-indole-3,2'-3H-indene]-1'-one

C24H18F3NO3S — CID 172635615

IUPAC(2S,3S)-2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylspiro[2H-indole-3,2'-3H-indene]-1'-one
SMILESC[C@@H]1N(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c2ccccc2[C@@]12Cc1ccccc1C2=O
InChIInChI=1S/C24H18F3NO3S/c1-15-23(14-16-6-2-3-7-19(16)22(23)29)20-8-4-5-9-21(20)28(15)32(30,31)18-12-10-17(11-13-18)24(25,26)27/h2-13,15H,14H2,1H3/t15-,23+/m0/s1
InChIKeyHLYLWHKHGJNUKS-NPMXOYFQSA-N
MW457.47 g/mol
LogP4.98
Rot. Bonds2

About (2S,3S)-2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylspiro[2H-indole-3,2'-3H-indene]-1'-one

(2S,3S)-2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylspiro[2H-indole-3,2'-3H-indene]-1'-one (PubChem CID 172635615) has the molecular formula C24H18F3NO3S and a molecular weight of 457.47 g/mol. Its IUPAC name is (2S,3S)-2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylspiro[2H-indole-3,2'-3H-indene]-1'-one.

Molecular Properties

Compound Name(2S,3S)-2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylspiro[2H-indole-3,2'-3H-indene]-1'-one
PubChem CID172635615
Molecular FormulaC24H18F3NO3S
Molecular Weight457.47 g/mol
Exact Mass457.10
IUPAC Name(2S,3S)-2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylspiro[2H-indole-3,2'-3H-indene]-1'-one
SMILESC[C@@H]1N(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c2ccccc2[C@@]12Cc1ccccc1C2=O
InChIInChI=1S/C24H18F3NO3S/c1-15-23(14-16-6-2-3-7-19(16)22(23)29)20-8-4-5-9-21(20)28(15)32(30,31)18-12-10-17(11-13-18)24(25,26)27/h2-13,15H,14H2,1H3/t15-,23+/m0/s1
InChIKeyHLYLWHKHGJNUKS-NPMXOYFQSA-N
XLogP4.98
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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9-(4-Methylphenyl)sulfonyl-2-(2,2,2-trifluoroethyl)-9-azatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,13,15-hexaen-12-one
CID 141508317
5-(4-Methylphenyl)sulfonyl-14-(2,2,2-trifluoroethyl)-6,7,13,14-tetrahydrobenzo[e][1]benzazecin-8-one
CID 141508349
(3R)-3-benzyl-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydroindole-4-carbaldehyde
CID 154716491
(4-fluorophenyl)((2R,3R)-1-tosyl-3-vinylindolin-2-yl)methanone
CID 77906498
(2-fluorophenyl)((2R,3R)-1-tosyl-3-vinylindolin-2-yl)methanone
CID 77906500
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CID 77906522
((2R,3R)-7-fluoro-1-tosyl-3-vinylindolin-2-yl)(phenyl)methanone
CID 77906524
[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindol-2-yl]-phenylmethanone
CID 134960376
(4-fluorophenyl)-[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindol-2-yl]methanone
CID 134960377
[(2R,3R)-5-methyl-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindol-2-yl]-phenylmethanone
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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylspiro[2H-indole-3,2'-3H-indene]-1'-one?
The IUPAC name of (2S,3S)-2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylspiro[2H-indole-3,2'-3H-indene]-1'-one (CID 172635615) is (2S,3S)-2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylspiro[2H-indole-3,2'-3H-indene]-1'-one.
What is the SMILES notation for (2S,3S)-2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylspiro[2H-indole-3,2'-3H-indene]-1'-one?
The canonical SMILES for (2S,3S)-2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylspiro[2H-indole-3,2'-3H-indene]-1'-one is C[C@@H]1N(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c2ccccc2[C@@]12Cc1ccccc1C2=O.
What is the InChIKey of (2S,3S)-2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylspiro[2H-indole-3,2'-3H-indene]-1'-one?
The InChIKey is HLYLWHKHGJNUKS-NPMXOYFQSA-N. The full InChI is InChI=1S/C24H18F3NO3S/c1-15-23(14-16-6-2-3-7-19(16)22(23)29)20-8-4-5-9-21(20)28(15)32(30,31)18-12-10-17(11-13-18)24(25,26)27/h2-13,15H,14H2,1H3/t15-,23+/m0/s1.
What are the key properties of (2S,3S)-2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylspiro[2H-indole-3,2'-3H-indene]-1'-one?
(2S,3S)-2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylspiro[2H-indole-3,2'-3H-indene]-1'-one has a molecular weight of 457.47 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylspiro[2H-indole-3,2'-3H-indene]-1'-one is sourced from PubChem (CID 172635615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).