ethyl 3-(dimethylaminomethylideneamino)-5-(trifluoromethoxy)-1H-indole-2-carboxylate

C15H16F3N3O3 — CID 90760958

IUPACethyl 3-(dimethylaminomethylideneamino)-5-(trifluoromethoxy)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OC(F)(F)F)cc2c1/N=C/N(C)C
InChIInChI=1S/C15H16F3N3O3/c1-4-23-14(22)13-12(19-8-21(2)3)10-7-9(24-15(16,17)18)5-6-11(10)20-13/h5-8,20H,4H2,1-3H3/b19-8+
InChIKeyZNFBDUYFMGEPFP-UFWORHAWSA-N
MW343.31 g/mol
LogP3.46
Rot. Bonds5

About ethyl 3-(dimethylaminomethylideneamino)-5-(trifluoromethoxy)-1H-indole-2-carboxylate

ethyl 3-(dimethylaminomethylideneamino)-5-(trifluoromethoxy)-1H-indole-2-carboxylate (PubChem CID 90760958) has the molecular formula C15H16F3N3O3 and a molecular weight of 343.31 g/mol. Its IUPAC name is ethyl 3-(dimethylaminomethylideneamino)-5-(trifluoromethoxy)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(dimethylaminomethylideneamino)-5-(trifluoromethoxy)-1H-indole-2-carboxylate
PubChem CID90760958
Molecular FormulaC15H16F3N3O3
Molecular Weight343.31 g/mol
Exact Mass343.11
IUPAC Nameethyl 3-(dimethylaminomethylideneamino)-5-(trifluoromethoxy)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OC(F)(F)F)cc2c1/N=C/N(C)C
InChIInChI=1S/C15H16F3N3O3/c1-4-23-14(22)13-12(19-8-21(2)3)10-7-9(24-15(16,17)18)5-6-11(10)20-13/h5-8,20H,4H2,1-3H3/b19-8+
InChIKeyZNFBDUYFMGEPFP-UFWORHAWSA-N
XLogP3.46
TPSA66.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-isothiocyanato-5-methoxy-1H-indole-2-carboxylate
CID 53337739
ethyl 3-[1-(dimethylamino)ethylideneamino]-5-methyl-1H-indole-2-carboxylate
CID 651973
ethyl 5-ethoxy-3-methyl-1H-indole-2-carboxylate
CID 4777692
ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate
CID 907671
ethyl 5-(dimethylamino)-3-formyl-1H-indole-2-carboxylate
CID 82214174
ethyl 3-[(diphenylhydrazinylidene)methyl]-5-ethoxy-1H-indole-2-carboxylate
CID 3589980
ethyl 4-(dimethylaminomethylideneamino)-1H-imidazole-5-carboxylate
CID 68724798
ethyl 2-(dimethylaminomethylideneamino)-1H-indole-3-carboxylate
CID 23818790
ethyl 3-[bis(methoxycarbonylamino)methylideneamino]-5-fluoro-1H-indole-2-carboxylate
CID 177265540
ethyl 2-methyl-4-(trifluoromethoxy)benzoate
CID 134541854
ethyl 2-[4-(trifluoromethoxy)phenoxy]-1H-indole-3-carboxylate
CID 159808887
ethyl 3-(2-ethoxy-2-oxoethyl)-5-methoxy-1H-indole-2-carboxylate
CID 10590673

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(dimethylaminomethylideneamino)-5-(trifluoromethoxy)-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-(dimethylaminomethylideneamino)-5-(trifluoromethoxy)-1H-indole-2-carboxylate (CID 90760958) is ethyl 3-(dimethylaminomethylideneamino)-5-(trifluoromethoxy)-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-(dimethylaminomethylideneamino)-5-(trifluoromethoxy)-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-(dimethylaminomethylideneamino)-5-(trifluoromethoxy)-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(OC(F)(F)F)cc2c1/N=C/N(C)C.
What is the InChIKey of ethyl 3-(dimethylaminomethylideneamino)-5-(trifluoromethoxy)-1H-indole-2-carboxylate?
The InChIKey is ZNFBDUYFMGEPFP-UFWORHAWSA-N. The full InChI is InChI=1S/C15H16F3N3O3/c1-4-23-14(22)13-12(19-8-21(2)3)10-7-9(24-15(16,17)18)5-6-11(10)20-13/h5-8,20H,4H2,1-3H3/b19-8+.
What are the key properties of ethyl 3-(dimethylaminomethylideneamino)-5-(trifluoromethoxy)-1H-indole-2-carboxylate?
ethyl 3-(dimethylaminomethylideneamino)-5-(trifluoromethoxy)-1H-indole-2-carboxylate has a molecular weight of 343.31 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(dimethylaminomethylideneamino)-5-(trifluoromethoxy)-1H-indole-2-carboxylate is sourced from PubChem (CID 90760958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).