(2'S,3R)-2'-(hydroxymethyl)-5-(trifluoromethoxy)spiro[1H-indole-3,1'-cyclopropane]-2-one

C12H10F3NO3 — CID 52915744

IUPAC(2'S,3R)-2'-(hydroxymethyl)-5-(trifluoromethoxy)spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESO=C1Nc2ccc(OC(F)(F)F)cc2[C@]12C[C@@H]2CO
InChIInChI=1S/C12H10F3NO3/c13-12(14,15)19-7-1-2-9-8(3-7)11(10(18)16-9)4-6(11)5-17/h1-3,6,17H,4-5H2,(H,16,18)/t6-,11-/m1/s1
InChIKeyUWMHUSACMSVKLL-KSBSHMNSSA-N
MW273.21 g/mol
LogP1.79
Rot. Bonds2

About (2'S,3R)-2'-(hydroxymethyl)-5-(trifluoromethoxy)spiro[1H-indole-3,1'-cyclopropane]-2-one

(2'S,3R)-2'-(hydroxymethyl)-5-(trifluoromethoxy)spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 52915744) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is (2'S,3R)-2'-(hydroxymethyl)-5-(trifluoromethoxy)spiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(2'S,3R)-2'-(hydroxymethyl)-5-(trifluoromethoxy)spiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID52915744
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Name(2'S,3R)-2'-(hydroxymethyl)-5-(trifluoromethoxy)spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESO=C1Nc2ccc(OC(F)(F)F)cc2[C@]12C[C@@H]2CO
InChIInChI=1S/C12H10F3NO3/c13-12(14,15)19-7-1-2-9-8(3-7)11(10(18)16-9)4-6(11)5-17/h1-3,6,17H,4-5H2,(H,16,18)/t6-,11-/m1/s1
InChIKeyUWMHUSACMSVKLL-KSBSHMNSSA-N
XLogP1.79
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-2'-(hydroxymethyl)-5-(trifluoromethoxy)spiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of (2'S,3R)-2'-(hydroxymethyl)-5-(trifluoromethoxy)spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 52915744) is (2'S,3R)-2'-(hydroxymethyl)-5-(trifluoromethoxy)spiro[1H-indole-3,1'-cyclopropane]-2-one.
What is the SMILES notation for (2'S,3R)-2'-(hydroxymethyl)-5-(trifluoromethoxy)spiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for (2'S,3R)-2'-(hydroxymethyl)-5-(trifluoromethoxy)spiro[1H-indole-3,1'-cyclopropane]-2-one is O=C1Nc2ccc(OC(F)(F)F)cc2[C@]12C[C@@H]2CO.
What is the InChIKey of (2'S,3R)-2'-(hydroxymethyl)-5-(trifluoromethoxy)spiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is UWMHUSACMSVKLL-KSBSHMNSSA-N. The full InChI is InChI=1S/C12H10F3NO3/c13-12(14,15)19-7-1-2-9-8(3-7)11(10(18)16-9)4-6(11)5-17/h1-3,6,17H,4-5H2,(H,16,18)/t6-,11-/m1/s1.
What are the key properties of (2'S,3R)-2'-(hydroxymethyl)-5-(trifluoromethoxy)spiro[1H-indole-3,1'-cyclopropane]-2-one?
(2'S,3R)-2'-(hydroxymethyl)-5-(trifluoromethoxy)spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 273.21 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-2'-(hydroxymethyl)-5-(trifluoromethoxy)spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 52915744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).