2-[[6-(difluoromethoxy)-4-hydroxy-2-oxo-1-propan-2-ylpyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid

C18H17F2N3O6 — CID 123990933

IUPAC2-[[6-(difluoromethoxy)-4-hydroxy-2-oxo-1-propan-2-ylpyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid
SMILESCC(C)n1c(=O)c(C(=O)NCC(=O)O)c(O)c2cc3c(OC(F)F)cccc3n21
InChIInChI=1S/C18H17F2N3O6/c1-8(2)22-17(28)14(16(27)21-7-13(24)25)15(26)11-6-9-10(23(11)22)4-3-5-12(9)29-18(19)20/h3-6,8,18,26H,7H2,1-2H3,(H,21,27)(H,24,25)
InChIKeyUIKARKBPBNOJKU-UHFFFAOYSA-N
MW409.35 g/mol
LogP1.96
Rot. Bonds6

About 2-[[6-(difluoromethoxy)-4-hydroxy-2-oxo-1-propan-2-ylpyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid

2-[[6-(difluoromethoxy)-4-hydroxy-2-oxo-1-propan-2-ylpyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid (PubChem CID 123990933) has the molecular formula C18H17F2N3O6 and a molecular weight of 409.35 g/mol. Its IUPAC name is 2-[[6-(difluoromethoxy)-4-hydroxy-2-oxo-1-propan-2-ylpyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-(difluoromethoxy)-4-hydroxy-2-oxo-1-propan-2-ylpyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid
PubChem CID123990933
Molecular FormulaC18H17F2N3O6
Molecular Weight409.35 g/mol
Exact Mass409.11
IUPAC Name2-[[6-(difluoromethoxy)-4-hydroxy-2-oxo-1-propan-2-ylpyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid
SMILESCC(C)n1c(=O)c(C(=O)NCC(=O)O)c(O)c2cc3c(OC(F)F)cccc3n21
InChIInChI=1S/C18H17F2N3O6/c1-8(2)22-17(28)14(16(27)21-7-13(24)25)15(26)11-6-9-10(23(11)22)4-3-5-12(9)29-18(19)20/h3-6,8,18,26H,7H2,1-2H3,(H,21,27)(H,24,25)
InChIKeyUIKARKBPBNOJKU-UHFFFAOYSA-N
XLogP1.96
TPSA122.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(difluoromethoxy)-4-hydroxy-2-oxo-1-propan-2-ylpyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-(difluoromethoxy)-4-hydroxy-2-oxo-1-propan-2-ylpyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid (CID 123990933) is 2-[[6-(difluoromethoxy)-4-hydroxy-2-oxo-1-propan-2-ylpyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-(difluoromethoxy)-4-hydroxy-2-oxo-1-propan-2-ylpyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-(difluoromethoxy)-4-hydroxy-2-oxo-1-propan-2-ylpyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid is CC(C)n1c(=O)c(C(=O)NCC(=O)O)c(O)c2cc3c(OC(F)F)cccc3n21.
What is the InChIKey of 2-[[6-(difluoromethoxy)-4-hydroxy-2-oxo-1-propan-2-ylpyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid?
The InChIKey is UIKARKBPBNOJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O6/c1-8(2)22-17(28)14(16(27)21-7-13(24)25)15(26)11-6-9-10(23(11)22)4-3-5-12(9)29-18(19)20/h3-6,8,18,26H,7H2,1-2H3,(H,21,27)(H,24,25).
What are the key properties of 2-[[6-(difluoromethoxy)-4-hydroxy-2-oxo-1-propan-2-ylpyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid?
2-[[6-(difluoromethoxy)-4-hydroxy-2-oxo-1-propan-2-ylpyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid has a molecular weight of 409.35 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(difluoromethoxy)-4-hydroxy-2-oxo-1-propan-2-ylpyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 123990933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).