methyl (2E)-2-isocyano-2-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]acetate

C13H7F3N2O4 — CID 58017109

IUPACmethyl (2E)-2-isocyano-2-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]acetate
SMILES[C-]#[N+]/C(C(=O)OC)=C1/C(=O)Nc2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C13H7F3N2O4/c1-17-10(12(20)21-2)9-7-5-6(22-13(14,15)16)3-4-8(7)18-11(9)19/h3-5H,2H3,(H,18,19)/b10-9+
InChIKeySJRNIUASZUPYIR-MDZDMXLPSA-N
MW312.20 g/mol
LogP2.34
Rot. Bonds2

About methyl (2E)-2-isocyano-2-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]acetate

methyl (2E)-2-isocyano-2-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]acetate (PubChem CID 58017109) has the molecular formula C13H7F3N2O4 and a molecular weight of 312.20 g/mol. Its IUPAC name is methyl (2E)-2-isocyano-2-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-isocyano-2-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]acetate
PubChem CID58017109
Molecular FormulaC13H7F3N2O4
Molecular Weight312.20 g/mol
Exact Mass312.04
IUPAC Namemethyl (2E)-2-isocyano-2-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]acetate
SMILES[C-]#[N+]/C(C(=O)OC)=C1/C(=O)Nc2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C13H7F3N2O4/c1-17-10(12(20)21-2)9-7-5-6(22-13(14,15)16)3-4-8(7)18-11(9)19/h3-5H,2H3,(H,18,19)/b10-9+
InChIKeySJRNIUASZUPYIR-MDZDMXLPSA-N
XLogP2.34
TPSA68.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.20
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-2-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]acetic acid
CID 69024883
(3Z)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one
CID 69305785
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one
CID 46233648
(3E)-3-[(3-hydrazinyl-4-methylphenyl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one
CID 143823052
3-[chloro-(4-methoxycarbonylphenyl)methylidene]-2-oxo-1H-indole-5-carboxylic acid
CID 135317725
methyl 2-[2-ethyl-4-(trifluoromethoxy)phenyl]acetate
CID 170999181
6-(trifluoromethoxy)-2,3-dihydro-1H-quinolin-4-one
CID 15550363
methyl (2E)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)butanoate
CID 102390150
methyl 2-sulfanyl-4-(trifluoromethoxy)benzoate
CID 170999373
5-(2-phenoxyethoxy)-3-propan-2-ylidene-1H-indol-2-one
CID 155518976
methyl 7-(trifluoromethoxy)-1,2-dihydroquinoline-3-carboxylate
CID 170168536
N-[(2S)-2-hydroxy-3-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)propyl]-2,4-dimethyl-5-[[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
CID 91586749

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-isocyano-2-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]acetate?
The IUPAC name of methyl (2E)-2-isocyano-2-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]acetate (CID 58017109) is methyl (2E)-2-isocyano-2-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-isocyano-2-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-isocyano-2-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]acetate is [C-]#[N+]/C(C(=O)OC)=C1/C(=O)Nc2ccc(OC(F)(F)F)cc21.
What is the InChIKey of methyl (2E)-2-isocyano-2-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]acetate?
The InChIKey is SJRNIUASZUPYIR-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H7F3N2O4/c1-17-10(12(20)21-2)9-7-5-6(22-13(14,15)16)3-4-8(7)18-11(9)19/h3-5H,2H3,(H,18,19)/b10-9+.
What are the key properties of methyl (2E)-2-isocyano-2-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]acetate?
methyl (2E)-2-isocyano-2-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]acetate has a molecular weight of 312.20 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-isocyano-2-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]acetate is sourced from PubChem (CID 58017109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).