2-[[4-hydroxy-1-methyl-2-oxo-6-(trifluoromethoxy)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid

C16H12F3N3O6 — CID 67086269

IUPAC2-[[4-hydroxy-1-methyl-2-oxo-6-(trifluoromethoxy)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid
SMILESCn1c(=O)c(C(=O)NCC(=O)O)c(O)c2cc3c(OC(F)(F)F)cccc3n21
InChIInChI=1S/C16H12F3N3O6/c1-21-15(27)12(14(26)20-6-11(23)24)13(25)9-5-7-8(22(9)21)3-2-4-10(7)28-16(17,18)19/h2-5,25H,6H2,1H3,(H,20,26)(H,23,24)
InChIKeyJTBGCORLGGIZDE-UHFFFAOYSA-N
MW399.28 g/mol
LogP1.21
Rot. Bonds4

About 2-[[4-hydroxy-1-methyl-2-oxo-6-(trifluoromethoxy)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid

2-[[4-hydroxy-1-methyl-2-oxo-6-(trifluoromethoxy)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid (PubChem CID 67086269) has the molecular formula C16H12F3N3O6 and a molecular weight of 399.28 g/mol. Its IUPAC name is 2-[[4-hydroxy-1-methyl-2-oxo-6-(trifluoromethoxy)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-1-methyl-2-oxo-6-(trifluoromethoxy)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid
PubChem CID67086269
Molecular FormulaC16H12F3N3O6
Molecular Weight399.28 g/mol
Exact Mass399.07
IUPAC Name2-[[4-hydroxy-1-methyl-2-oxo-6-(trifluoromethoxy)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid
SMILESCn1c(=O)c(C(=O)NCC(=O)O)c(O)c2cc3c(OC(F)(F)F)cccc3n21
InChIInChI=1S/C16H12F3N3O6/c1-21-15(27)12(14(26)20-6-11(23)24)13(25)9-5-7-8(22(9)21)3-2-4-10(7)28-16(17,18)19/h2-5,25H,6H2,1H3,(H,20,26)(H,23,24)
InChIKeyJTBGCORLGGIZDE-UHFFFAOYSA-N
XLogP1.21
TPSA122.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-1-methyl-2-oxo-6-(trifluoromethoxy)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-hydroxy-1-methyl-2-oxo-6-(trifluoromethoxy)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid (CID 67086269) is 2-[[4-hydroxy-1-methyl-2-oxo-6-(trifluoromethoxy)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-hydroxy-1-methyl-2-oxo-6-(trifluoromethoxy)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-hydroxy-1-methyl-2-oxo-6-(trifluoromethoxy)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid is Cn1c(=O)c(C(=O)NCC(=O)O)c(O)c2cc3c(OC(F)(F)F)cccc3n21.
What is the InChIKey of 2-[[4-hydroxy-1-methyl-2-oxo-6-(trifluoromethoxy)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid?
The InChIKey is JTBGCORLGGIZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O6/c1-21-15(27)12(14(26)20-6-11(23)24)13(25)9-5-7-8(22(9)21)3-2-4-10(7)28-16(17,18)19/h2-5,25H,6H2,1H3,(H,20,26)(H,23,24).
What are the key properties of 2-[[4-hydroxy-1-methyl-2-oxo-6-(trifluoromethoxy)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid?
2-[[4-hydroxy-1-methyl-2-oxo-6-(trifluoromethoxy)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid has a molecular weight of 399.28 g/mol, XLogP of 1.21, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-1-methyl-2-oxo-6-(trifluoromethoxy)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 67086269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).