(2S,3S)-1-(3,5-difluorophenyl)sulfonyl-6'-fluoro-2-methylspiro[2H-indole-3,2'-3H-indene]-1'-one

C23H16F3NO3S — CID 172635617

IUPAC(2S,3S)-1-(3,5-difluorophenyl)sulfonyl-6'-fluoro-2-methylspiro[2H-indole-3,2'-3H-indene]-1'-one
SMILESC[C@@H]1N(S(=O)(=O)c2cc(F)cc(F)c2)c2ccccc2[C@@]12Cc1ccc(F)cc1C2=O
InChIInChI=1S/C23H16F3NO3S/c1-13-23(12-14-6-7-15(24)11-19(14)22(23)28)20-4-2-3-5-21(20)27(13)31(29,30)18-9-16(25)8-17(26)10-18/h2-11,13H,12H2,1H3/t13-,23+/m0/s1
InChIKeyBHIMBBIOCOTDAC-ZAMGYDSWSA-N
MW443.45 g/mol
LogP4.38
Rot. Bonds2

About (2S,3S)-1-(3,5-difluorophenyl)sulfonyl-6'-fluoro-2-methylspiro[2H-indole-3,2'-3H-indene]-1'-one

(2S,3S)-1-(3,5-difluorophenyl)sulfonyl-6'-fluoro-2-methylspiro[2H-indole-3,2'-3H-indene]-1'-one (PubChem CID 172635617) has the molecular formula C23H16F3NO3S and a molecular weight of 443.45 g/mol. Its IUPAC name is (2S,3S)-1-(3,5-difluorophenyl)sulfonyl-6'-fluoro-2-methylspiro[2H-indole-3,2'-3H-indene]-1'-one.

Molecular Properties

Compound Name(2S,3S)-1-(3,5-difluorophenyl)sulfonyl-6'-fluoro-2-methylspiro[2H-indole-3,2'-3H-indene]-1'-one
PubChem CID172635617
Molecular FormulaC23H16F3NO3S
Molecular Weight443.45 g/mol
Exact Mass443.08
IUPAC Name(2S,3S)-1-(3,5-difluorophenyl)sulfonyl-6'-fluoro-2-methylspiro[2H-indole-3,2'-3H-indene]-1'-one
SMILESC[C@@H]1N(S(=O)(=O)c2cc(F)cc(F)c2)c2ccccc2[C@@]12Cc1ccc(F)cc1C2=O
InChIInChI=1S/C23H16F3NO3S/c1-13-23(12-14-6-7-15(24)11-19(14)22(23)28)20-4-2-3-5-21(20)27(13)31(29,30)18-9-16(25)8-17(26)10-18/h2-11,13H,12H2,1H3/t13-,23+/m0/s1
InChIKeyBHIMBBIOCOTDAC-ZAMGYDSWSA-N
XLogP4.38
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(3,5-difluorophenyl)sulfonyl-6'-fluoro-2-methylspiro[2H-indole-3,2'-3H-indene]-1'-one?
The IUPAC name of (2S,3S)-1-(3,5-difluorophenyl)sulfonyl-6'-fluoro-2-methylspiro[2H-indole-3,2'-3H-indene]-1'-one (CID 172635617) is (2S,3S)-1-(3,5-difluorophenyl)sulfonyl-6'-fluoro-2-methylspiro[2H-indole-3,2'-3H-indene]-1'-one.
What is the SMILES notation for (2S,3S)-1-(3,5-difluorophenyl)sulfonyl-6'-fluoro-2-methylspiro[2H-indole-3,2'-3H-indene]-1'-one?
The canonical SMILES for (2S,3S)-1-(3,5-difluorophenyl)sulfonyl-6'-fluoro-2-methylspiro[2H-indole-3,2'-3H-indene]-1'-one is C[C@@H]1N(S(=O)(=O)c2cc(F)cc(F)c2)c2ccccc2[C@@]12Cc1ccc(F)cc1C2=O.
What is the InChIKey of (2S,3S)-1-(3,5-difluorophenyl)sulfonyl-6'-fluoro-2-methylspiro[2H-indole-3,2'-3H-indene]-1'-one?
The InChIKey is BHIMBBIOCOTDAC-ZAMGYDSWSA-N. The full InChI is InChI=1S/C23H16F3NO3S/c1-13-23(12-14-6-7-15(24)11-19(14)22(23)28)20-4-2-3-5-21(20)27(13)31(29,30)18-9-16(25)8-17(26)10-18/h2-11,13H,12H2,1H3/t13-,23+/m0/s1.
What are the key properties of (2S,3S)-1-(3,5-difluorophenyl)sulfonyl-6'-fluoro-2-methylspiro[2H-indole-3,2'-3H-indene]-1'-one?
(2S,3S)-1-(3,5-difluorophenyl)sulfonyl-6'-fluoro-2-methylspiro[2H-indole-3,2'-3H-indene]-1'-one has a molecular weight of 443.45 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(3,5-difluorophenyl)sulfonyl-6'-fluoro-2-methylspiro[2H-indole-3,2'-3H-indene]-1'-one is sourced from PubChem (CID 172635617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).