methyl 2-[5-fluoro-2-methyl-3-[[6-oxo-1-(pyridin-3-ylmethyl)pyridazin-3-yl]methyl]indol-1-yl]acetate

C23H21FN4O3 — CID 67150862

IUPACmethyl 2-[5-fluoro-2-methyl-3-[[6-oxo-1-(pyridin-3-ylmethyl)pyridazin-3-yl]methyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1c(C)c(Cc2ccc(=O)n(Cc3cccnc3)n2)c2cc(F)ccc21
InChIInChI=1S/C23H21FN4O3/c1-15-19(20-10-17(24)5-7-21(20)27(15)14-23(30)31-2)11-18-6-8-22(29)28(26-18)13-16-4-3-9-25-12-16/h3-10,12H,11,13-14H2,1-2H3
InChIKeyLGASQLHZWTWMNA-UHFFFAOYSA-N
MW420.44 g/mol
LogP2.85
Rot. Bonds6

About methyl 2-[5-fluoro-2-methyl-3-[[6-oxo-1-(pyridin-3-ylmethyl)pyridazin-3-yl]methyl]indol-1-yl]acetate

methyl 2-[5-fluoro-2-methyl-3-[[6-oxo-1-(pyridin-3-ylmethyl)pyridazin-3-yl]methyl]indol-1-yl]acetate (PubChem CID 67150862) has the molecular formula C23H21FN4O3 and a molecular weight of 420.44 g/mol. Its IUPAC name is methyl 2-[5-fluoro-2-methyl-3-[[6-oxo-1-(pyridin-3-ylmethyl)pyridazin-3-yl]methyl]indol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-fluoro-2-methyl-3-[[6-oxo-1-(pyridin-3-ylmethyl)pyridazin-3-yl]methyl]indol-1-yl]acetate
PubChem CID67150862
Molecular FormulaC23H21FN4O3
Molecular Weight420.44 g/mol
Exact Mass420.16
IUPAC Namemethyl 2-[5-fluoro-2-methyl-3-[[6-oxo-1-(pyridin-3-ylmethyl)pyridazin-3-yl]methyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1c(C)c(Cc2ccc(=O)n(Cc3cccnc3)n2)c2cc(F)ccc21
InChIInChI=1S/C23H21FN4O3/c1-15-19(20-10-17(24)5-7-21(20)27(15)14-23(30)31-2)11-18-6-8-22(29)28(26-18)13-16-4-3-9-25-12-16/h3-10,12H,11,13-14H2,1-2H3
InChIKeyLGASQLHZWTWMNA-UHFFFAOYSA-N
XLogP2.85
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-fluoro-2-methyl-3-[[6-oxo-1-(pyridin-3-ylmethyl)pyridazin-3-yl]methyl]indol-1-yl]acetate?
The IUPAC name of methyl 2-[5-fluoro-2-methyl-3-[[6-oxo-1-(pyridin-3-ylmethyl)pyridazin-3-yl]methyl]indol-1-yl]acetate (CID 67150862) is methyl 2-[5-fluoro-2-methyl-3-[[6-oxo-1-(pyridin-3-ylmethyl)pyridazin-3-yl]methyl]indol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-fluoro-2-methyl-3-[[6-oxo-1-(pyridin-3-ylmethyl)pyridazin-3-yl]methyl]indol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-fluoro-2-methyl-3-[[6-oxo-1-(pyridin-3-ylmethyl)pyridazin-3-yl]methyl]indol-1-yl]acetate is COC(=O)Cn1c(C)c(Cc2ccc(=O)n(Cc3cccnc3)n2)c2cc(F)ccc21.
What is the InChIKey of methyl 2-[5-fluoro-2-methyl-3-[[6-oxo-1-(pyridin-3-ylmethyl)pyridazin-3-yl]methyl]indol-1-yl]acetate?
The InChIKey is LGASQLHZWTWMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3/c1-15-19(20-10-17(24)5-7-21(20)27(15)14-23(30)31-2)11-18-6-8-22(29)28(26-18)13-16-4-3-9-25-12-16/h3-10,12H,11,13-14H2,1-2H3.
What are the key properties of methyl 2-[5-fluoro-2-methyl-3-[[6-oxo-1-(pyridin-3-ylmethyl)pyridazin-3-yl]methyl]indol-1-yl]acetate?
methyl 2-[5-fluoro-2-methyl-3-[[6-oxo-1-(pyridin-3-ylmethyl)pyridazin-3-yl]methyl]indol-1-yl]acetate has a molecular weight of 420.44 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-fluoro-2-methyl-3-[[6-oxo-1-(pyridin-3-ylmethyl)pyridazin-3-yl]methyl]indol-1-yl]acetate is sourced from PubChem (CID 67150862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).