dimethyl 5-(dimethylamino)-5-(1H-indol-3-yl)-2H-1,2,4-triazine-3,6-dicarboxylate

C17H19N5O4 — CID 102268949

IUPACdimethyl 5-(dimethylamino)-5-(1H-indol-3-yl)-2H-1,2,4-triazine-3,6-dicarboxylate
SMILESCOC(=O)C1=NC(c2c[nH]c3ccccc23)(N(C)C)C(C(=O)OC)=NN1
InChIInChI=1S/C17H19N5O4/c1-22(2)17(11-9-18-12-8-6-5-7-10(11)12)13(15(23)25-3)20-21-14(19-17)16(24)26-4/h5-9,18H,1-4H3,(H,19,21)
InChIKeyNQXLNBHKUVLUCQ-UHFFFAOYSA-N
MW357.37 g/mol
LogP0.59
Rot. Bonds4

About dimethyl 5-(dimethylamino)-5-(1H-indol-3-yl)-2H-1,2,4-triazine-3,6-dicarboxylate

dimethyl 5-(dimethylamino)-5-(1H-indol-3-yl)-2H-1,2,4-triazine-3,6-dicarboxylate (PubChem CID 102268949) has the molecular formula C17H19N5O4 and a molecular weight of 357.37 g/mol. Its IUPAC name is dimethyl 5-(dimethylamino)-5-(1H-indol-3-yl)-2H-1,2,4-triazine-3,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(dimethylamino)-5-(1H-indol-3-yl)-2H-1,2,4-triazine-3,6-dicarboxylate
PubChem CID102268949
Molecular FormulaC17H19N5O4
Molecular Weight357.37 g/mol
Exact Mass357.14
IUPAC Namedimethyl 5-(dimethylamino)-5-(1H-indol-3-yl)-2H-1,2,4-triazine-3,6-dicarboxylate
SMILESCOC(=O)C1=NC(c2c[nH]c3ccccc23)(N(C)C)C(C(=O)OC)=NN1
InChIInChI=1S/C17H19N5O4/c1-22(2)17(11-9-18-12-8-6-5-7-10(11)12)13(15(23)25-3)20-21-14(19-17)16(24)26-4/h5-9,18H,1-4H3,(H,19,21)
InChIKeyNQXLNBHKUVLUCQ-UHFFFAOYSA-N
XLogP0.59
TPSA108.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze dimethyl 5-(dimethylamino)-5-(1H-indol-3-yl)-2H-1,2,4-triazine-3,6-dicarboxylate with MolForge

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Related Compounds

ethane;methyl 1H-indole-3-carboxylate
CID 143850313
methyl acetate;3-methyl-1H-indole
CID 90804638
methyl 2-(1H-indol-3-yl)benzoate
CID 67678189
methyl 4-(1H-indole-3-carbonyl)benzoate
CID 139561809
methyl 6-(1H-indole-3-carbonyl)pyrimidine-4-carboxylate
CID 148584588
N-methoxy-N-methyl-1H-indole-3-carboxamide
CID 23299589
methyl (3S)-3-(1H-indol-3-yl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate
CID 139193090
methyl 2-(1H-indol-3-yl)pyridine-3-carboxylate
CID 15287367
N-[[1-(1H-indol-3-yl)cyclopropyl]methyl]butanamide
CID 113084659
methyl (1R)-1,3-bis(1H-indol-3-yl)-4-methoxy-2,5-dioxocyclopent-3-ene-1-carboxylate
CID 139093182
methyl 5-(1H-indole-3-carbonyl)pyridine-2-carboxylate
CID 139570456
methyl 3-(1H-indole-3-carbonyl)pyridine-4-carboxylate
CID 11737569

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(dimethylamino)-5-(1H-indol-3-yl)-2H-1,2,4-triazine-3,6-dicarboxylate?
The IUPAC name of dimethyl 5-(dimethylamino)-5-(1H-indol-3-yl)-2H-1,2,4-triazine-3,6-dicarboxylate (CID 102268949) is dimethyl 5-(dimethylamino)-5-(1H-indol-3-yl)-2H-1,2,4-triazine-3,6-dicarboxylate.
What is the SMILES notation for dimethyl 5-(dimethylamino)-5-(1H-indol-3-yl)-2H-1,2,4-triazine-3,6-dicarboxylate?
The canonical SMILES for dimethyl 5-(dimethylamino)-5-(1H-indol-3-yl)-2H-1,2,4-triazine-3,6-dicarboxylate is COC(=O)C1=NC(c2c[nH]c3ccccc23)(N(C)C)C(C(=O)OC)=NN1.
What is the InChIKey of dimethyl 5-(dimethylamino)-5-(1H-indol-3-yl)-2H-1,2,4-triazine-3,6-dicarboxylate?
The InChIKey is NQXLNBHKUVLUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4/c1-22(2)17(11-9-18-12-8-6-5-7-10(11)12)13(15(23)25-3)20-21-14(19-17)16(24)26-4/h5-9,18H,1-4H3,(H,19,21).
What are the key properties of dimethyl 5-(dimethylamino)-5-(1H-indol-3-yl)-2H-1,2,4-triazine-3,6-dicarboxylate?
dimethyl 5-(dimethylamino)-5-(1H-indol-3-yl)-2H-1,2,4-triazine-3,6-dicarboxylate has a molecular weight of 357.37 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(dimethylamino)-5-(1H-indol-3-yl)-2H-1,2,4-triazine-3,6-dicarboxylate is sourced from PubChem (CID 102268949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).