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

C15H14F3N3O3 — CID 10132091

IUPAC4-oxo-4-[1-(trifluoromethyl)-4,9-dihydro-3H-pyridazino[3,4-b]indol-2-yl]butanoic acid
SMILESO=C(O)CCC(=O)N1CCc2c([nH]c3ccccc23)N1C(F)(F)F
InChIInChI=1S/C15H14F3N3O3/c16-15(17,18)21-14-10(9-3-1-2-4-11(9)19-14)7-8-20(21)12(22)5-6-13(23)24/h1-4,19H,5-8H2,(H,23,24)
InChIKeyZKZFYBVYUVWBEP-UHFFFAOYSA-N
MW341.29 g/mol
LogP2.66
Rot. Bonds3

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

4-oxo-4-[1-(trifluoromethyl)-4,9-dihydro-3H-pyridazino[3,4-b]indol-2-yl]butanoic acid (PubChem CID 10132091) has the molecular formula C15H14F3N3O3 and a molecular weight of 341.29 g/mol. Its IUPAC name is 4-oxo-4-[1-(trifluoromethyl)-4,9-dihydro-3H-pyridazino[3,4-b]indol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[1-(trifluoromethyl)-4,9-dihydro-3H-pyridazino[3,4-b]indol-2-yl]butanoic acid
PubChem CID10132091
Molecular FormulaC15H14F3N3O3
Molecular Weight341.29 g/mol
Exact Mass341.10
IUPAC Name4-oxo-4-[1-(trifluoromethyl)-4,9-dihydro-3H-pyridazino[3,4-b]indol-2-yl]butanoic acid
SMILESO=C(O)CCC(=O)N1CCc2c([nH]c3ccccc23)N1C(F)(F)F
InChIInChI=1S/C15H14F3N3O3/c16-15(17,18)21-14-10(9-3-1-2-4-11(9)19-14)7-8-20(21)12(22)5-6-13(23)24/h1-4,19H,5-8H2,(H,23,24)
InChIKeyZKZFYBVYUVWBEP-UHFFFAOYSA-N
XLogP2.66
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 52.66
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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Related Compounds

4-Oxo-4-[1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butanoic acid
CID 2740498
3-(2-Hydroxyethyl)-4-(trifluoromethyl)-1,9-dihydropyrido[2,3-b]indol-2-one
CID 135059756
N-(1H-indol-2-yl)-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 141101811
5-oxo-5-[1-(trifluoromethyl)-4,9-dihydro-3H-pyridazino[3,4-b]indol-2-yl]pentanoic acid
CID 10108840
2-[2-oxo-2-[1-(trifluoromethyl)-4,9-dihydro-3H-pyridazino[3,4-b]indol-2-yl]ethoxy]acetic acid
CID 10108963
4-oxo-4-[(1S)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butanoic acid
CID 34364242
4-oxo-4-[(1R)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butanoic acid
CID 34364244
4-(8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-4-oxobutanoic acid
CID 42534320
1-(1H-indol-2-yl)piperidine-4-carboxylic acid
CID 141306937
4-(1H-indol-2-ylamino)-4-oxobutanoic acid
CID 170664433
3-[N-(7-methyl-2-pyrrolino[2,3-b]quinolinyl)carbamoyl]propanoic acid
CID 4907485
4-oxo-4-(1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)butanoic acid
CID 39732411

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[1-(trifluoromethyl)-4,9-dihydro-3H-pyridazino[3,4-b]indol-2-yl]butanoic acid?
The IUPAC name of 4-oxo-4-[1-(trifluoromethyl)-4,9-dihydro-3H-pyridazino[3,4-b]indol-2-yl]butanoic acid (CID 10132091) is 4-oxo-4-[1-(trifluoromethyl)-4,9-dihydro-3H-pyridazino[3,4-b]indol-2-yl]butanoic acid.
What is the SMILES notation for 4-oxo-4-[1-(trifluoromethyl)-4,9-dihydro-3H-pyridazino[3,4-b]indol-2-yl]butanoic acid?
The canonical SMILES for 4-oxo-4-[1-(trifluoromethyl)-4,9-dihydro-3H-pyridazino[3,4-b]indol-2-yl]butanoic acid is O=C(O)CCC(=O)N1CCc2c([nH]c3ccccc23)N1C(F)(F)F.
What is the InChIKey of 4-oxo-4-[1-(trifluoromethyl)-4,9-dihydro-3H-pyridazino[3,4-b]indol-2-yl]butanoic acid?
The InChIKey is ZKZFYBVYUVWBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O3/c16-15(17,18)21-14-10(9-3-1-2-4-11(9)19-14)7-8-20(21)12(22)5-6-13(23)24/h1-4,19H,5-8H2,(H,23,24).
What are the key properties of 4-oxo-4-[1-(trifluoromethyl)-4,9-dihydro-3H-pyridazino[3,4-b]indol-2-yl]butanoic acid?
4-oxo-4-[1-(trifluoromethyl)-4,9-dihydro-3H-pyridazino[3,4-b]indol-2-yl]butanoic acid has a molecular weight of 341.29 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[1-(trifluoromethyl)-4,9-dihydro-3H-pyridazino[3,4-b]indol-2-yl]butanoic acid is sourced from PubChem (CID 10132091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).