ethyl 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-(113C)methyl(3,4-13C2,115N)pyrrolo[2,1-f](1,4-15N2)[1,2,4]triazine-6-carboxylate

C19H17FN4O3 — CID 53386905

IUPACethyl 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-(113C)methyl(3,4-13C2,115N)pyrrolo[2,1-f](1,4-15N2)[1,2,4]triazine-6-carboxylate
SMILESCCO[13C](=O)[13c]1c[15n]2nc[15n]c(Oc3ccc4[nH]c(C)cc4c3F)c2[13c]1[13CH3]
InChIInChI=1S/C19H17FN4O3/c1-4-26-19(25)13-8-24-17(11(13)3)18(21-9-22-24)27-15-6-5-14-12(16(15)20)7-10(2)23-14/h5-9,23H,4H2,1-3H3/i3+1,11+1,13+1,19+1,21+1,24+1
InChIKeyZRKQEIUACDKVOZ-DRAMFPFCSA-N
MW374.32 g/mol
LogP3.94
Rot. Bonds4

About ethyl 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-(113C)methyl(3,4-13C2,115N)pyrrolo[2,1-f](1,4-15N2)[1,2,4]triazine-6-carboxylate

ethyl 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-(113C)methyl(3,4-13C2,115N)pyrrolo[2,1-f](1,4-15N2)[1,2,4]triazine-6-carboxylate (PubChem CID 53386905) has the molecular formula C19H17FN4O3 and a molecular weight of 374.32 g/mol. Its IUPAC name is ethyl 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-(113C)methyl(3,4-13C2,115N)pyrrolo[2,1-f](1,4-15N2)[1,2,4]triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-(113C)methyl(3,4-13C2,115N)pyrrolo[2,1-f](1,4-15N2)[1,2,4]triazine-6-carboxylate
PubChem CID53386905
Molecular FormulaC19H17FN4O3
Molecular Weight374.32 g/mol
Exact Mass374.14
IUPAC Nameethyl 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-(113C)methyl(3,4-13C2,115N)pyrrolo[2,1-f](1,4-15N2)[1,2,4]triazine-6-carboxylate
SMILESCCO[13C](=O)[13c]1c[15n]2nc[15n]c(Oc3ccc4[nH]c(C)cc4c3F)c2[13c]1[13CH3]
InChIInChI=1S/C19H17FN4O3/c1-4-26-19(25)13-8-24-17(11(13)3)18(21-9-22-24)27-15-6-5-14-12(16(15)20)7-10(2)23-14/h5-9,23H,4H2,1-3H3/i3+1,11+1,13+1,19+1,21+1,24+1
InChIKeyZRKQEIUACDKVOZ-DRAMFPFCSA-N
XLogP3.94
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-(113C)methyl(3,4-13C2,115N)pyrrolo[2,1-f](1,4-15N2)[1,2,4]triazine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-(113C)methyl(3,4-13C2,115N)pyrrolo[2,1-f](1,4-15N2)[1,2,4]triazine-6-carboxylate?
The IUPAC name of ethyl 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-(113C)methyl(3,4-13C2,115N)pyrrolo[2,1-f](1,4-15N2)[1,2,4]triazine-6-carboxylate (CID 53386905) is ethyl 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-(113C)methyl(3,4-13C2,115N)pyrrolo[2,1-f](1,4-15N2)[1,2,4]triazine-6-carboxylate.
What is the SMILES notation for ethyl 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-(113C)methyl(3,4-13C2,115N)pyrrolo[2,1-f](1,4-15N2)[1,2,4]triazine-6-carboxylate?
The canonical SMILES for ethyl 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-(113C)methyl(3,4-13C2,115N)pyrrolo[2,1-f](1,4-15N2)[1,2,4]triazine-6-carboxylate is CCO[13C](=O)[13c]1c[15n]2nc[15n]c(Oc3ccc4[nH]c(C)cc4c3F)c2[13c]1[13CH3].
What is the InChIKey of ethyl 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-(113C)methyl(3,4-13C2,115N)pyrrolo[2,1-f](1,4-15N2)[1,2,4]triazine-6-carboxylate?
The InChIKey is ZRKQEIUACDKVOZ-DRAMFPFCSA-N. The full InChI is InChI=1S/C19H17FN4O3/c1-4-26-19(25)13-8-24-17(11(13)3)18(21-9-22-24)27-15-6-5-14-12(16(15)20)7-10(2)23-14/h5-9,23H,4H2,1-3H3/i3+1,11+1,13+1,19+1,21+1,24+1.
What are the key properties of ethyl 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-(113C)methyl(3,4-13C2,115N)pyrrolo[2,1-f](1,4-15N2)[1,2,4]triazine-6-carboxylate?
ethyl 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-(113C)methyl(3,4-13C2,115N)pyrrolo[2,1-f](1,4-15N2)[1,2,4]triazine-6-carboxylate has a molecular weight of 374.32 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-(113C)methyl(3,4-13C2,115N)pyrrolo[2,1-f](1,4-15N2)[1,2,4]triazine-6-carboxylate is sourced from PubChem (CID 53386905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).