2-[2-oxo-2-[1-(trifluoromethyl)-4,9-dihydro-3H-pyridazino[3,4-b]indol-2-yl]ethoxy]acetic acid

C15H14F3N3O4 — CID 10108963

IUPAC2-[2-oxo-2-[1-(trifluoromethyl)-4,9-dihydro-3H-pyridazino[3,4-b]indol-2-yl]ethoxy]acetic acid
SMILESO=C(O)COCC(=O)N1CCc2c([nH]c3ccccc23)N1C(F)(F)F
InChIInChI=1S/C15H14F3N3O4/c16-15(17,18)21-14-10(9-3-1-2-4-11(9)19-14)5-6-20(21)12(22)7-25-8-13(23)24/h1-4,19H,5-8H2,(H,23,24)
InChIKeyMWLQCJKFBRDJBZ-UHFFFAOYSA-N
MW357.29 g/mol
LogP1.89
Rot. Bonds4

About 2-[2-oxo-2-[1-(trifluoromethyl)-4,9-dihydro-3H-pyridazino[3,4-b]indol-2-yl]ethoxy]acetic acid

2-[2-oxo-2-[1-(trifluoromethyl)-4,9-dihydro-3H-pyridazino[3,4-b]indol-2-yl]ethoxy]acetic acid (PubChem CID 10108963) has the molecular formula C15H14F3N3O4 and a molecular weight of 357.29 g/mol. Its IUPAC name is 2-[2-oxo-2-[1-(trifluoromethyl)-4,9-dihydro-3H-pyridazino[3,4-b]indol-2-yl]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-[1-(trifluoromethyl)-4,9-dihydro-3H-pyridazino[3,4-b]indol-2-yl]ethoxy]acetic acid
PubChem CID10108963
Molecular FormulaC15H14F3N3O4
Molecular Weight357.29 g/mol
Exact Mass357.09
IUPAC Name2-[2-oxo-2-[1-(trifluoromethyl)-4,9-dihydro-3H-pyridazino[3,4-b]indol-2-yl]ethoxy]acetic acid
SMILESO=C(O)COCC(=O)N1CCc2c([nH]c3ccccc23)N1C(F)(F)F
InChIInChI=1S/C15H14F3N3O4/c16-15(17,18)21-14-10(9-3-1-2-4-11(9)19-14)5-6-20(21)12(22)7-25-8-13(23)24/h1-4,19H,5-8H2,(H,23,24)
InChIKeyMWLQCJKFBRDJBZ-UHFFFAOYSA-N
XLogP1.89
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[1-(trifluoromethyl)-4,9-dihydro-3H-pyridazino[3,4-b]indol-2-yl]ethoxy]acetic acid?
The IUPAC name of 2-[2-oxo-2-[1-(trifluoromethyl)-4,9-dihydro-3H-pyridazino[3,4-b]indol-2-yl]ethoxy]acetic acid (CID 10108963) is 2-[2-oxo-2-[1-(trifluoromethyl)-4,9-dihydro-3H-pyridazino[3,4-b]indol-2-yl]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-oxo-2-[1-(trifluoromethyl)-4,9-dihydro-3H-pyridazino[3,4-b]indol-2-yl]ethoxy]acetic acid?
The canonical SMILES for 2-[2-oxo-2-[1-(trifluoromethyl)-4,9-dihydro-3H-pyridazino[3,4-b]indol-2-yl]ethoxy]acetic acid is O=C(O)COCC(=O)N1CCc2c([nH]c3ccccc23)N1C(F)(F)F.
What is the InChIKey of 2-[2-oxo-2-[1-(trifluoromethyl)-4,9-dihydro-3H-pyridazino[3,4-b]indol-2-yl]ethoxy]acetic acid?
The InChIKey is MWLQCJKFBRDJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O4/c16-15(17,18)21-14-10(9-3-1-2-4-11(9)19-14)5-6-20(21)12(22)7-25-8-13(23)24/h1-4,19H,5-8H2,(H,23,24).
What are the key properties of 2-[2-oxo-2-[1-(trifluoromethyl)-4,9-dihydro-3H-pyridazino[3,4-b]indol-2-yl]ethoxy]acetic acid?
2-[2-oxo-2-[1-(trifluoromethyl)-4,9-dihydro-3H-pyridazino[3,4-b]indol-2-yl]ethoxy]acetic acid has a molecular weight of 357.29 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[1-(trifluoromethyl)-4,9-dihydro-3H-pyridazino[3,4-b]indol-2-yl]ethoxy]acetic acid is sourced from PubChem (CID 10108963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).