ethyl (1'S,3S)-2-oxo-5-(trifluoromethoxy)spiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate

C14H12F3NO4 — CID 15956413

IUPACethyl (1'S,3S)-2-oxo-5-(trifluoromethoxy)spiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
SMILESCCOC(=O)[C@H]1C[C@]12C(=O)Nc1ccc(OC(F)(F)F)cc12
InChIInChI=1S/C14H12F3NO4/c1-2-21-11(19)9-6-13(9)8-5-7(22-14(15,16)17)3-4-10(8)18-12(13)20/h3-5,9H,2,6H2,1H3,(H,18,20)/t9-,13-/m1/s1
InChIKeyRVWBZHPWKSOCOL-NOZJJQNGSA-N
MW315.25 g/mol
LogP2.36
Rot. Bonds3

About ethyl (1'S,3S)-2-oxo-5-(trifluoromethoxy)spiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate

ethyl (1'S,3S)-2-oxo-5-(trifluoromethoxy)spiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate (PubChem CID 15956413) has the molecular formula C14H12F3NO4 and a molecular weight of 315.25 g/mol. Its IUPAC name is ethyl (1'S,3S)-2-oxo-5-(trifluoromethoxy)spiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate.

Molecular Properties

Compound Nameethyl (1'S,3S)-2-oxo-5-(trifluoromethoxy)spiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
PubChem CID15956413
Molecular FormulaC14H12F3NO4
Molecular Weight315.25 g/mol
Exact Mass315.07
IUPAC Nameethyl (1'S,3S)-2-oxo-5-(trifluoromethoxy)spiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
SMILESCCOC(=O)[C@H]1C[C@]12C(=O)Nc1ccc(OC(F)(F)F)cc12
InChIInChI=1S/C14H12F3NO4/c1-2-21-11(19)9-6-13(9)8-5-7(22-14(15,16)17)3-4-10(8)18-12(13)20/h3-5,9H,2,6H2,1H3,(H,18,20)/t9-,13-/m1/s1
InChIKeyRVWBZHPWKSOCOL-NOZJJQNGSA-N
XLogP2.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (1'S,3S)-2-oxo-5-(trifluoromethoxy)spiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate with MolForge

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Related Compounds

5-Methoxyoxindole
CID 1514286
3-[(3-fluorophenyl)methyl]-3-methyl-5-(trifluoromethoxy)-1H-indol-2-one
CID 49789222
ethyl 2-oxo-5-(trifluoromethoxy)spiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-carboxylate
CID 53301619
2-(5-Methoxy-2-oxo-1,3-dihydroindol-3-yl)acetonitrile
CID 10976543
2-Oxo-5-(trifluoromethoxy)indoline
CID 25307163
Cyano-(5-methoxy-2-oxo-2,3-dihydro-1H-indol-3-yl)-acetic acid
CID 44280466
3-Methyl-3-(4-methylbenzyl)-5-(trifluoromethoxy)oxindole
CID 49778610
3-methyl-5-(trifluoromethoxy)-3-[[2-(trifluoromethoxy)phenyl]methyl]-1H-indol-2-one
CID 49786596
3-Methyl-5-(trifluoromethoxy)-3-[4-(trifluoromethoxy)benzyl]oxindole
CID 49789404
3-[(2-methoxyphenyl)methyl]-3-methyl-5-(trifluoromethoxy)-1H-indol-2-one
CID 49792365
3-[[2-Keto-3-methyl-5-(trifluoromethoxy)indolin-3-yl]methyl]benzoic acid methyl ester
CID 49795158
ethyl (1'S,3'S)-3'-[hydroxy-(4-methoxyphenyl)methyl]-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
CID 122193087

Frequently Asked Questions

What is the IUPAC name of ethyl (1'S,3S)-2-oxo-5-(trifluoromethoxy)spiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate?
The IUPAC name of ethyl (1'S,3S)-2-oxo-5-(trifluoromethoxy)spiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate (CID 15956413) is ethyl (1'S,3S)-2-oxo-5-(trifluoromethoxy)spiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate.
What is the SMILES notation for ethyl (1'S,3S)-2-oxo-5-(trifluoromethoxy)spiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate?
The canonical SMILES for ethyl (1'S,3S)-2-oxo-5-(trifluoromethoxy)spiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate is CCOC(=O)[C@H]1C[C@]12C(=O)Nc1ccc(OC(F)(F)F)cc12.
What is the InChIKey of ethyl (1'S,3S)-2-oxo-5-(trifluoromethoxy)spiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate?
The InChIKey is RVWBZHPWKSOCOL-NOZJJQNGSA-N. The full InChI is InChI=1S/C14H12F3NO4/c1-2-21-11(19)9-6-13(9)8-5-7(22-14(15,16)17)3-4-10(8)18-12(13)20/h3-5,9H,2,6H2,1H3,(H,18,20)/t9-,13-/m1/s1.
What are the key properties of ethyl (1'S,3S)-2-oxo-5-(trifluoromethoxy)spiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate?
ethyl (1'S,3S)-2-oxo-5-(trifluoromethoxy)spiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate has a molecular weight of 315.25 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1'S,3S)-2-oxo-5-(trifluoromethoxy)spiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate is sourced from PubChem (CID 15956413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).