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

C16H12F3N3O6 — CID 123166308

IUPAC2-[[4-(hydroxymethyl)-2-oxo-6-(trifluoromethoxy)-1H-pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(CO)c2cc3c(OC(F)(F)F)cccc3n2[nH]c1=O
InChIInChI=1S/C16H12F3N3O6/c17-16(18,19)28-11-3-1-2-9-7(11)4-10-8(6-23)13(15(27)21-22(9)10)14(26)20-5-12(24)25/h1-4,23H,5-6H2,(H,20,26)(H,21,27)(H,24,25)
InChIKeyMSWYUCXICZUODA-UHFFFAOYSA-N
MW399.28 g/mol
LogP0.99
Rot. Bonds5

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

2-[[4-(hydroxymethyl)-2-oxo-6-(trifluoromethoxy)-1H-pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid (PubChem CID 123166308) has the molecular formula C16H12F3N3O6 and a molecular weight of 399.28 g/mol. Its IUPAC name is 2-[[4-(hydroxymethyl)-2-oxo-6-(trifluoromethoxy)-1H-pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-(hydroxymethyl)-2-oxo-6-(trifluoromethoxy)-1H-pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid
PubChem CID123166308
Molecular FormulaC16H12F3N3O6
Molecular Weight399.28 g/mol
Exact Mass399.07
IUPAC Name2-[[4-(hydroxymethyl)-2-oxo-6-(trifluoromethoxy)-1H-pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(CO)c2cc3c(OC(F)(F)F)cccc3n2[nH]c1=O
InChIInChI=1S/C16H12F3N3O6/c17-16(18,19)28-11-3-1-2-9-7(11)4-10-8(6-23)13(15(27)21-22(9)10)14(26)20-5-12(24)25/h1-4,23H,5-6H2,(H,20,26)(H,21,27)(H,24,25)
InChIKeyMSWYUCXICZUODA-UHFFFAOYSA-N
XLogP0.99
TPSA133.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(hydroxymethyl)-2-oxo-6-(trifluoromethoxy)-1H-pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-(hydroxymethyl)-2-oxo-6-(trifluoromethoxy)-1H-pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid (CID 123166308) is 2-[[4-(hydroxymethyl)-2-oxo-6-(trifluoromethoxy)-1H-pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-(hydroxymethyl)-2-oxo-6-(trifluoromethoxy)-1H-pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-(hydroxymethyl)-2-oxo-6-(trifluoromethoxy)-1H-pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(CO)c2cc3c(OC(F)(F)F)cccc3n2[nH]c1=O.
What is the InChIKey of 2-[[4-(hydroxymethyl)-2-oxo-6-(trifluoromethoxy)-1H-pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid?
The InChIKey is MSWYUCXICZUODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O6/c17-16(18,19)28-11-3-1-2-9-7(11)4-10-8(6-23)13(15(27)21-22(9)10)14(26)20-5-12(24)25/h1-4,23H,5-6H2,(H,20,26)(H,21,27)(H,24,25).
What are the key properties of 2-[[4-(hydroxymethyl)-2-oxo-6-(trifluoromethoxy)-1H-pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid?
2-[[4-(hydroxymethyl)-2-oxo-6-(trifluoromethoxy)-1H-pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid has a molecular weight of 399.28 g/mol, XLogP of 0.99, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(hydroxymethyl)-2-oxo-6-(trifluoromethoxy)-1H-pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 123166308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).