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

C15H12FN3O5 — CID 54738424

IUPAC2-[(6-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)c2cc3c(F)cccc3n21
InChIInChI=1S/C15H12FN3O5/c1-18-15(24)12(14(23)17-6-11(20)21)13(22)10-5-7-8(16)3-2-4-9(7)19(10)18/h2-5,22H,6H2,1H3,(H,17,23)(H,20,21)
InChIKeyVMSHPHZVTYLFMC-UHFFFAOYSA-N
MW333.28 g/mol
LogP0.45
Rot. Bonds3

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

2-[(6-fluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid (PubChem CID 54738424) has the molecular formula C15H12FN3O5 and a molecular weight of 333.28 g/mol. Its IUPAC name is 2-[(6-fluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(6-fluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid
PubChem CID54738424
Molecular FormulaC15H12FN3O5
Molecular Weight333.28 g/mol
Exact Mass333.08
IUPAC Name2-[(6-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)c2cc3c(F)cccc3n21
InChIInChI=1S/C15H12FN3O5/c1-18-15(24)12(14(23)17-6-11(20)21)13(22)10-5-7-8(16)3-2-4-9(7)19(10)18/h2-5,22H,6H2,1H3,(H,17,23)(H,20,21)
InChIKeyVMSHPHZVTYLFMC-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

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

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Launch Full Analysis

Related Compounds

2-[5-Fluoro-3-[[1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-6-oxopyridazin-3-yl]methyl]-2-methylindol-1-yl]acetic acid
CID 57505238
2-[(7-Fluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid
CID 54738368
2-[(8-Fluoro-4-hydroxy-1,7-dimethyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid
CID 54738425
2-[(7,8-Difluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid
CID 54738426
2-[(9-Fluoro-4,6-dihydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid
CID 54738430
2-[(6-Fluoro-4-hydroxy-8-methoxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid
CID 54738432
2-[[6-(Difluoromethoxy)-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid
CID 54738440
2-[[4-Hydroxy-1-methyl-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid
CID 54738441
{[1-(2-Trifluoromethyl-benzyl)-4-hydroxy-2-oxo-1,2-dihydro-pyrrolo[1,2-b]pyridazine-3-carbonyl]-amino}-acetic acid
CID 54749292
{[1-(4-Fluoro-benzyl)-4-hydroxy-2-oxo-1,2-dihydro-pyrrolo[1,2-b]pyridazine-3-carbonyl]-amino}-acetic acid
CID 54751136
{[1-(2-Fluoro-benzyl)-4-hydroxy-2-oxo-1,2-dihydro-pyrrolo[1,2-b]pyridazine-3-carbonyl]-amino}-acetic acid
CID 54751138
{[1-(2,4-Difluoro-benzyl)-4-hydroxy-2-oxo-1,2-dihydro-pyrrolo[1,2-b]pyridazine-3-carbonyl]-amino}-acetic acid
CID 54751139

Frequently Asked Questions

What is the IUPAC name of 2-[(6-fluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(6-fluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid (CID 54738424) is 2-[(6-fluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(6-fluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(6-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)c2cc3c(F)cccc3n21.
What is the InChIKey of 2-[(6-fluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid?
The InChIKey is VMSHPHZVTYLFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O5/c1-18-15(24)12(14(23)17-6-11(20)21)13(22)10-5-7-8(16)3-2-4-9(7)19(10)18/h2-5,22H,6H2,1H3,(H,17,23)(H,20,21).
What are the key properties of 2-[(6-fluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid?
2-[(6-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-[(6-fluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 54738424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).