2-(8-fluoro-4-oxo-3-phenyl-5H-pyridazino[4,5-b]indol-1-yl)acetic acid

C18H12FN3O3 — CID 135810260

IUPAC2-(8-fluoro-4-oxo-3-phenyl-5H-pyridazino[4,5-b]indol-1-yl)acetic acid
SMILESO=C(O)Cc1nn(-c2ccccc2)c(=O)c2[nH]c3ccc(F)cc3c12
InChIInChI=1S/C18H12FN3O3/c19-10-6-7-13-12(8-10)16-14(9-15(23)24)21-22(18(25)17(16)20-13)11-4-2-1-3-5-11/h1-8,20H,9H2,(H,23,24)
InChIKeyWNTMLIQMCCQQLR-UHFFFAOYSA-N
MW337.31 g/mol
LogP2.63
Rot. Bonds3

About 2-(8-fluoro-4-oxo-3-phenyl-5H-pyridazino[4,5-b]indol-1-yl)acetic acid

2-(8-fluoro-4-oxo-3-phenyl-5H-pyridazino[4,5-b]indol-1-yl)acetic acid (PubChem CID 135810260) has the molecular formula C18H12FN3O3 and a molecular weight of 337.31 g/mol. Its IUPAC name is 2-(8-fluoro-4-oxo-3-phenyl-5H-pyridazino[4,5-b]indol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(8-fluoro-4-oxo-3-phenyl-5H-pyridazino[4,5-b]indol-1-yl)acetic acid
PubChem CID135810260
Molecular FormulaC18H12FN3O3
Molecular Weight337.31 g/mol
Exact Mass337.09
IUPAC Name2-(8-fluoro-4-oxo-3-phenyl-5H-pyridazino[4,5-b]indol-1-yl)acetic acid
SMILESO=C(O)Cc1nn(-c2ccccc2)c(=O)c2[nH]c3ccc(F)cc3c12
InChIInChI=1S/C18H12FN3O3/c19-10-6-7-13-12(8-10)16-14(9-15(23)24)21-22(18(25)17(16)20-13)11-4-2-1-3-5-11/h1-8,20H,9H2,(H,23,24)
InChIKeyWNTMLIQMCCQQLR-UHFFFAOYSA-N
XLogP2.63
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(8-fluoro-4-oxo-3-phenyl-5H-pyridazino[4,5-b]indol-1-yl)acetic acid?
The IUPAC name of 2-(8-fluoro-4-oxo-3-phenyl-5H-pyridazino[4,5-b]indol-1-yl)acetic acid (CID 135810260) is 2-(8-fluoro-4-oxo-3-phenyl-5H-pyridazino[4,5-b]indol-1-yl)acetic acid.
What is the SMILES notation for 2-(8-fluoro-4-oxo-3-phenyl-5H-pyridazino[4,5-b]indol-1-yl)acetic acid?
The canonical SMILES for 2-(8-fluoro-4-oxo-3-phenyl-5H-pyridazino[4,5-b]indol-1-yl)acetic acid is O=C(O)Cc1nn(-c2ccccc2)c(=O)c2[nH]c3ccc(F)cc3c12.
What is the InChIKey of 2-(8-fluoro-4-oxo-3-phenyl-5H-pyridazino[4,5-b]indol-1-yl)acetic acid?
The InChIKey is WNTMLIQMCCQQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3O3/c19-10-6-7-13-12(8-10)16-14(9-15(23)24)21-22(18(25)17(16)20-13)11-4-2-1-3-5-11/h1-8,20H,9H2,(H,23,24).
What are the key properties of 2-(8-fluoro-4-oxo-3-phenyl-5H-pyridazino[4,5-b]indol-1-yl)acetic acid?
2-(8-fluoro-4-oxo-3-phenyl-5H-pyridazino[4,5-b]indol-1-yl)acetic acid has a molecular weight of 337.31 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-fluoro-4-oxo-3-phenyl-5H-pyridazino[4,5-b]indol-1-yl)acetic acid is sourced from PubChem (CID 135810260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).