(2S,3S)-4',5-difluoro-2-methylspiro[1,2-dihydroindole-3,2'-3H-indene]-1'-one

C17H13F2NO — CID 172635598

IUPAC(2S,3S)-4',5-difluoro-2-methylspiro[1,2-dihydroindole-3,2'-3H-indene]-1'-one
SMILESC[C@@H]1Nc2ccc(F)cc2[C@@]12Cc1c(F)cccc1C2=O
InChIInChI=1S/C17H13F2NO/c1-9-17(13-7-10(18)5-6-15(13)20-9)8-12-11(16(17)21)3-2-4-14(12)19/h2-7,9,20H,8H2,1H3/t9-,17+/m0/s1
InChIKeyXSIFGHROUAPTGV-HUTHGQBESA-N
MW285.29 g/mol
LogP3.46
Rot. Bonds

About (2S,3S)-4',5-difluoro-2-methylspiro[1,2-dihydroindole-3,2'-3H-indene]-1'-one

(2S,3S)-4',5-difluoro-2-methylspiro[1,2-dihydroindole-3,2'-3H-indene]-1'-one (PubChem CID 172635598) has the molecular formula C17H13F2NO and a molecular weight of 285.29 g/mol. Its IUPAC name is (2S,3S)-4',5-difluoro-2-methylspiro[1,2-dihydroindole-3,2'-3H-indene]-1'-one.

Molecular Properties

Compound Name(2S,3S)-4',5-difluoro-2-methylspiro[1,2-dihydroindole-3,2'-3H-indene]-1'-one
PubChem CID172635598
Molecular FormulaC17H13F2NO
Molecular Weight285.29 g/mol
Exact Mass285.10
IUPAC Name(2S,3S)-4',5-difluoro-2-methylspiro[1,2-dihydroindole-3,2'-3H-indene]-1'-one
SMILESC[C@@H]1Nc2ccc(F)cc2[C@@]12Cc1c(F)cccc1C2=O
InChIInChI=1S/C17H13F2NO/c1-9-17(13-7-10(18)5-6-15(13)20-9)8-12-11(16(17)21)3-2-4-14(12)19/h2-7,9,20H,8H2,1H3/t9-,17+/m0/s1
InChIKeyXSIFGHROUAPTGV-HUTHGQBESA-N
XLogP3.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4',5-difluoro-2-methylspiro[1,2-dihydroindole-3,2'-3H-indene]-1'-one?
The IUPAC name of (2S,3S)-4',5-difluoro-2-methylspiro[1,2-dihydroindole-3,2'-3H-indene]-1'-one (CID 172635598) is (2S,3S)-4',5-difluoro-2-methylspiro[1,2-dihydroindole-3,2'-3H-indene]-1'-one.
What is the SMILES notation for (2S,3S)-4',5-difluoro-2-methylspiro[1,2-dihydroindole-3,2'-3H-indene]-1'-one?
The canonical SMILES for (2S,3S)-4',5-difluoro-2-methylspiro[1,2-dihydroindole-3,2'-3H-indene]-1'-one is C[C@@H]1Nc2ccc(F)cc2[C@@]12Cc1c(F)cccc1C2=O.
What is the InChIKey of (2S,3S)-4',5-difluoro-2-methylspiro[1,2-dihydroindole-3,2'-3H-indene]-1'-one?
The InChIKey is XSIFGHROUAPTGV-HUTHGQBESA-N. The full InChI is InChI=1S/C17H13F2NO/c1-9-17(13-7-10(18)5-6-15(13)20-9)8-12-11(16(17)21)3-2-4-14(12)19/h2-7,9,20H,8H2,1H3/t9-,17+/m0/s1.
What are the key properties of (2S,3S)-4',5-difluoro-2-methylspiro[1,2-dihydroindole-3,2'-3H-indene]-1'-one?
(2S,3S)-4',5-difluoro-2-methylspiro[1,2-dihydroindole-3,2'-3H-indene]-1'-one has a molecular weight of 285.29 g/mol, XLogP of 3.46, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4',5-difluoro-2-methylspiro[1,2-dihydroindole-3,2'-3H-indene]-1'-one is sourced from PubChem (CID 172635598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).