2-[(7-fluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid

C15H12FN3O5 — CID 54738368

IUPAC2-[(7-fluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid
SMILESCn1c(=O)c(C(=O)NCC(=O)O)c(O)c2cc3cc(F)ccc3n21
InChIInChI=1S/C15H12FN3O5/c1-18-15(24)12(14(23)17-6-11(20)21)13(22)10-5-7-4-8(16)2-3-9(7)19(10)18/h2-5,22H,6H2,1H3,(H,17,23)(H,20,21)
InChIKeyGLOVHVJHBYKMGP-UHFFFAOYSA-N
MW333.28 g/mol
LogP0.45
Rot. Bonds3

About 2-[(7-fluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid

2-[(7-fluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid (PubChem CID 54738368) has the molecular formula C15H12FN3O5 and a molecular weight of 333.28 g/mol. Its IUPAC name is 2-[(7-fluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(7-fluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid
PubChem CID54738368
Molecular FormulaC15H12FN3O5
Molecular Weight333.28 g/mol
Exact Mass333.08
IUPAC Name2-[(7-fluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid
SMILESCn1c(=O)c(C(=O)NCC(=O)O)c(O)c2cc3cc(F)ccc3n21
InChIInChI=1S/C15H12FN3O5/c1-18-15(24)12(14(23)17-6-11(20)21)13(22)10-5-7-4-8(16)2-3-9(7)19(10)18/h2-5,22H,6H2,1H3,(H,17,23)(H,20,21)
InChIKeyGLOVHVJHBYKMGP-UHFFFAOYSA-N
XLogP0.45
TPSA113.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.28
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-fluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(7-fluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid (CID 54738368) is 2-[(7-fluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(7-fluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(7-fluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid is Cn1c(=O)c(C(=O)NCC(=O)O)c(O)c2cc3cc(F)ccc3n21.
What is the InChIKey of 2-[(7-fluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid?
The InChIKey is GLOVHVJHBYKMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O5/c1-18-15(24)12(14(23)17-6-11(20)21)13(22)10-5-7-4-8(16)2-3-9(7)19(10)18/h2-5,22H,6H2,1H3,(H,17,23)(H,20,21).
What are the key properties of 2-[(7-fluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid?
2-[(7-fluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid has a molecular weight of 333.28 g/mol, XLogP of 0.45, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-fluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 54738368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).