methyl (2S,3S)-4-formyl-1'-methyl-2'-oxo-2-(trifluoromethyl)spiro[furan-3,3'-indole]-2-carboxylate

C16H12F3NO5 — CID 134948779

IUPACmethyl (2S,3S)-4-formyl-1'-methyl-2'-oxo-2-(trifluoromethyl)spiro[furan-3,3'-indole]-2-carboxylate
SMILESCOC(=O)[C@@]1(C(F)(F)F)OC=C(C=O)[C@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C16H12F3NO5/c1-20-11-6-4-3-5-10(11)14(12(20)22)9(7-21)8-25-15(14,13(23)24-2)16(17,18)19/h3-8H,1-2H3/t14-,15+/m0/s1
InChIKeyQHAFJNVTUWPBJA-LSDHHAIUSA-N
MW355.27 g/mol
LogP1.49
Rot. Bonds2

About methyl (2S,3S)-4-formyl-1'-methyl-2'-oxo-2-(trifluoromethyl)spiro[furan-3,3'-indole]-2-carboxylate

methyl (2S,3S)-4-formyl-1'-methyl-2'-oxo-2-(trifluoromethyl)spiro[furan-3,3'-indole]-2-carboxylate (PubChem CID 134948779) has the molecular formula C16H12F3NO5 and a molecular weight of 355.27 g/mol. Its IUPAC name is methyl (2S,3S)-4-formyl-1'-methyl-2'-oxo-2-(trifluoromethyl)spiro[furan-3,3'-indole]-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-4-formyl-1'-methyl-2'-oxo-2-(trifluoromethyl)spiro[furan-3,3'-indole]-2-carboxylate
PubChem CID134948779
Molecular FormulaC16H12F3NO5
Molecular Weight355.27 g/mol
Exact Mass355.07
IUPAC Namemethyl (2S,3S)-4-formyl-1'-methyl-2'-oxo-2-(trifluoromethyl)spiro[furan-3,3'-indole]-2-carboxylate
SMILESCOC(=O)[C@@]1(C(F)(F)F)OC=C(C=O)[C@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C16H12F3NO5/c1-20-11-6-4-3-5-10(11)14(12(20)22)9(7-21)8-25-15(14,13(23)24-2)16(17,18)19/h3-8H,1-2H3/t14-,15+/m0/s1
InChIKeyQHAFJNVTUWPBJA-LSDHHAIUSA-N
XLogP1.49
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(3S)-3-methyl-2-oxo-1H-indol-3-yl]propanoate
CID 101450040
methyl 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-2-oxo-1H-indol-3-yl)propanoate
CID 134833432
(4S,5S)-5-(difluoromethyl)-1'-methyl-2'-oxo-5-(2-phenylethynyl)spiro[furan-4,3'-indole]-3-carbaldehyde
CID 134948766
(3S)-5-fluoro-1-methyl-3'-methylidenespiro[indole-3,4'-oxolane]-2,2'-dione
CID 135038910
(3'Z)-1-methyl-3'-(prop-2-ynoxymethylidene)spiro[indole-3,4'-oxolane]-2,2'-dione
CID 101841203
(3S)-1-methyl-3'-methylidenespiro[indole-3,4'-oxolane]-2,2'-dione
CID 135010804
1-Methyl-3'-methylidenespiro[indole-3,4'-oxolane]-2,2'-dione
CID 135010890
methyl 2-(1-ethyl-2-oxo-3H-indol-3-yl)-2-formylpenta-3,4-dienoate
CID 135012209
methyl 2-formyl-2-(1-methyl-2-oxo-3H-indol-3-yl)penta-3,4-dienoate
CID 135012614
(3'E)-1-methyl-3'-(prop-2-ynoxymethylidene)spiro[indole-3,4'-oxolane]-2,2'-dione
CID 135012809
1-Methyl-2,2'-dioxo-3'-propa-1,2-dienylspiro[indole-3,4'-oxolane]-3'-carbaldehyde
CID 135015958
Methyl 1',3-dimethyl-2'-oxospiro[2-oxabicyclo[3.1.0]hex-3-ene-6,3'-indole]-5-carboxylate
CID 135015959

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-4-formyl-1'-methyl-2'-oxo-2-(trifluoromethyl)spiro[furan-3,3'-indole]-2-carboxylate?
The IUPAC name of methyl (2S,3S)-4-formyl-1'-methyl-2'-oxo-2-(trifluoromethyl)spiro[furan-3,3'-indole]-2-carboxylate (CID 134948779) is methyl (2S,3S)-4-formyl-1'-methyl-2'-oxo-2-(trifluoromethyl)spiro[furan-3,3'-indole]-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-4-formyl-1'-methyl-2'-oxo-2-(trifluoromethyl)spiro[furan-3,3'-indole]-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-4-formyl-1'-methyl-2'-oxo-2-(trifluoromethyl)spiro[furan-3,3'-indole]-2-carboxylate is COC(=O)[C@@]1(C(F)(F)F)OC=C(C=O)[C@]12C(=O)N(C)c1ccccc12.
What is the InChIKey of methyl (2S,3S)-4-formyl-1'-methyl-2'-oxo-2-(trifluoromethyl)spiro[furan-3,3'-indole]-2-carboxylate?
The InChIKey is QHAFJNVTUWPBJA-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H12F3NO5/c1-20-11-6-4-3-5-10(11)14(12(20)22)9(7-21)8-25-15(14,13(23)24-2)16(17,18)19/h3-8H,1-2H3/t14-,15+/m0/s1.
What are the key properties of methyl (2S,3S)-4-formyl-1'-methyl-2'-oxo-2-(trifluoromethyl)spiro[furan-3,3'-indole]-2-carboxylate?
methyl (2S,3S)-4-formyl-1'-methyl-2'-oxo-2-(trifluoromethyl)spiro[furan-3,3'-indole]-2-carboxylate has a molecular weight of 355.27 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-4-formyl-1'-methyl-2'-oxo-2-(trifluoromethyl)spiro[furan-3,3'-indole]-2-carboxylate is sourced from PubChem (CID 134948779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).