5-oxo-5-[1-(trifluoromethyl)-4,9-dihydro-3H-pyridazino[3,4-b]indol-2-yl]pentanoic acid

C16H16F3N3O3 — CID 10108840

IUPAC5-oxo-5-[1-(trifluoromethyl)-4,9-dihydro-3H-pyridazino[3,4-b]indol-2-yl]pentanoic acid
SMILESO=C(O)CCCC(=O)N1CCc2c([nH]c3ccccc23)N1C(F)(F)F
InChIInChI=1S/C16H16F3N3O3/c17-16(18,19)22-15-11(10-4-1-2-5-12(10)20-15)8-9-21(22)13(23)6-3-7-14(24)25/h1-2,4-5,20H,3,6-9H2,(H,24,25)
InChIKeyXNHYPLKIBYADCN-UHFFFAOYSA-N
MW355.32 g/mol
LogP3.05
Rot. Bonds4

About 5-oxo-5-[1-(trifluoromethyl)-4,9-dihydro-3H-pyridazino[3,4-b]indol-2-yl]pentanoic acid

5-oxo-5-[1-(trifluoromethyl)-4,9-dihydro-3H-pyridazino[3,4-b]indol-2-yl]pentanoic acid (PubChem CID 10108840) has the molecular formula C16H16F3N3O3 and a molecular weight of 355.32 g/mol. Its IUPAC name is 5-oxo-5-[1-(trifluoromethyl)-4,9-dihydro-3H-pyridazino[3,4-b]indol-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-oxo-5-[1-(trifluoromethyl)-4,9-dihydro-3H-pyridazino[3,4-b]indol-2-yl]pentanoic acid
PubChem CID10108840
Molecular FormulaC16H16F3N3O3
Molecular Weight355.32 g/mol
Exact Mass355.11
IUPAC Name5-oxo-5-[1-(trifluoromethyl)-4,9-dihydro-3H-pyridazino[3,4-b]indol-2-yl]pentanoic acid
SMILESO=C(O)CCCC(=O)N1CCc2c([nH]c3ccccc23)N1C(F)(F)F
InChIInChI=1S/C16H16F3N3O3/c17-16(18,19)22-15-11(10-4-1-2-5-12(10)20-15)8-9-21(22)13(23)6-3-7-14(24)25/h1-2,4-5,20H,3,6-9H2,(H,24,25)
InChIKeyXNHYPLKIBYADCN-UHFFFAOYSA-N
XLogP3.05
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-oxo-5-[1-(trifluoromethyl)-4,9-dihydro-3H-pyridazino[3,4-b]indol-2-yl]pentanoic acid?
The IUPAC name of 5-oxo-5-[1-(trifluoromethyl)-4,9-dihydro-3H-pyridazino[3,4-b]indol-2-yl]pentanoic acid (CID 10108840) is 5-oxo-5-[1-(trifluoromethyl)-4,9-dihydro-3H-pyridazino[3,4-b]indol-2-yl]pentanoic acid.
What is the SMILES notation for 5-oxo-5-[1-(trifluoromethyl)-4,9-dihydro-3H-pyridazino[3,4-b]indol-2-yl]pentanoic acid?
The canonical SMILES for 5-oxo-5-[1-(trifluoromethyl)-4,9-dihydro-3H-pyridazino[3,4-b]indol-2-yl]pentanoic acid is O=C(O)CCCC(=O)N1CCc2c([nH]c3ccccc23)N1C(F)(F)F.
What is the InChIKey of 5-oxo-5-[1-(trifluoromethyl)-4,9-dihydro-3H-pyridazino[3,4-b]indol-2-yl]pentanoic acid?
The InChIKey is XNHYPLKIBYADCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O3/c17-16(18,19)22-15-11(10-4-1-2-5-12(10)20-15)8-9-21(22)13(23)6-3-7-14(24)25/h1-2,4-5,20H,3,6-9H2,(H,24,25).
What are the key properties of 5-oxo-5-[1-(trifluoromethyl)-4,9-dihydro-3H-pyridazino[3,4-b]indol-2-yl]pentanoic acid?
5-oxo-5-[1-(trifluoromethyl)-4,9-dihydro-3H-pyridazino[3,4-b]indol-2-yl]pentanoic acid has a molecular weight of 355.32 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-[1-(trifluoromethyl)-4,9-dihydro-3H-pyridazino[3,4-b]indol-2-yl]pentanoic acid is sourced from PubChem (CID 10108840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).