(2S,3S)-2-methyl-1-(2,2,2-trifluoroethylsulfonyl)spiro[2H-indole-3,2'-3H-indene]-1'-one

C19H16F3NO3S — CID 172635620

IUPAC(2S,3S)-2-methyl-1-(2,2,2-trifluoroethylsulfonyl)spiro[2H-indole-3,2'-3H-indene]-1'-one
SMILESC[C@@H]1N(S(=O)(=O)CC(F)(F)F)c2ccccc2[C@@]12Cc1ccccc1C2=O
InChIInChI=1S/C19H16F3NO3S/c1-12-18(10-13-6-2-3-7-14(13)17(18)24)15-8-4-5-9-16(15)23(12)27(25,26)11-19(20,21)22/h2-9,12H,10-11H2,1H3/t12-,18+/m0/s1
InChIKeyDBWZJRRDLPMOMO-KPZWWZAWSA-N
MW395.40 g/mol
LogP3.46
Rot. Bonds2

About (2S,3S)-2-methyl-1-(2,2,2-trifluoroethylsulfonyl)spiro[2H-indole-3,2'-3H-indene]-1'-one

(2S,3S)-2-methyl-1-(2,2,2-trifluoroethylsulfonyl)spiro[2H-indole-3,2'-3H-indene]-1'-one (PubChem CID 172635620) has the molecular formula C19H16F3NO3S and a molecular weight of 395.40 g/mol. Its IUPAC name is (2S,3S)-2-methyl-1-(2,2,2-trifluoroethylsulfonyl)spiro[2H-indole-3,2'-3H-indene]-1'-one.

Molecular Properties

Compound Name(2S,3S)-2-methyl-1-(2,2,2-trifluoroethylsulfonyl)spiro[2H-indole-3,2'-3H-indene]-1'-one
PubChem CID172635620
Molecular FormulaC19H16F3NO3S
Molecular Weight395.40 g/mol
Exact Mass395.08
IUPAC Name(2S,3S)-2-methyl-1-(2,2,2-trifluoroethylsulfonyl)spiro[2H-indole-3,2'-3H-indene]-1'-one
SMILESC[C@@H]1N(S(=O)(=O)CC(F)(F)F)c2ccccc2[C@@]12Cc1ccccc1C2=O
InChIInChI=1S/C19H16F3NO3S/c1-12-18(10-13-6-2-3-7-14(13)17(18)24)15-8-4-5-9-16(15)23(12)27(25,26)11-19(20,21)22/h2-9,12H,10-11H2,1H3/t12-,18+/m0/s1
InChIKeyDBWZJRRDLPMOMO-KPZWWZAWSA-N
XLogP3.46
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-methyl-1-(2,2,2-trifluoroethylsulfonyl)spiro[2H-indole-3,2'-3H-indene]-1'-one?
The IUPAC name of (2S,3S)-2-methyl-1-(2,2,2-trifluoroethylsulfonyl)spiro[2H-indole-3,2'-3H-indene]-1'-one (CID 172635620) is (2S,3S)-2-methyl-1-(2,2,2-trifluoroethylsulfonyl)spiro[2H-indole-3,2'-3H-indene]-1'-one.
What is the SMILES notation for (2S,3S)-2-methyl-1-(2,2,2-trifluoroethylsulfonyl)spiro[2H-indole-3,2'-3H-indene]-1'-one?
The canonical SMILES for (2S,3S)-2-methyl-1-(2,2,2-trifluoroethylsulfonyl)spiro[2H-indole-3,2'-3H-indene]-1'-one is C[C@@H]1N(S(=O)(=O)CC(F)(F)F)c2ccccc2[C@@]12Cc1ccccc1C2=O.
What is the InChIKey of (2S,3S)-2-methyl-1-(2,2,2-trifluoroethylsulfonyl)spiro[2H-indole-3,2'-3H-indene]-1'-one?
The InChIKey is DBWZJRRDLPMOMO-KPZWWZAWSA-N. The full InChI is InChI=1S/C19H16F3NO3S/c1-12-18(10-13-6-2-3-7-14(13)17(18)24)15-8-4-5-9-16(15)23(12)27(25,26)11-19(20,21)22/h2-9,12H,10-11H2,1H3/t12-,18+/m0/s1.
What are the key properties of (2S,3S)-2-methyl-1-(2,2,2-trifluoroethylsulfonyl)spiro[2H-indole-3,2'-3H-indene]-1'-one?
(2S,3S)-2-methyl-1-(2,2,2-trifluoroethylsulfonyl)spiro[2H-indole-3,2'-3H-indene]-1'-one has a molecular weight of 395.40 g/mol, XLogP of 3.46, 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-(2,2,2-trifluoroethylsulfonyl)spiro[2H-indole-3,2'-3H-indene]-1'-one is sourced from PubChem (CID 172635620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).