4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carbaldehyde

C18H14FN3O2 — CID 178114882

IUPAC4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carbaldehyde
SMILESCc1cc2c(F)c(Oc3ccnn4cc(C=O)c(C)c34)ccc2[nH]1
InChIInChI=1S/C18H14FN3O2/c1-10-7-13-14(21-10)3-4-15(17(13)19)24-16-5-6-20-22-8-12(9-23)11(2)18(16)22/h3-9,21H,1-2H3
InChIKeyQZSWVLRZOMDERG-UHFFFAOYSA-N
MW323.33 g/mol
LogP4.18
Rot. Bonds3

About 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carbaldehyde

4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carbaldehyde (PubChem CID 178114882) has the molecular formula C18H14FN3O2 and a molecular weight of 323.33 g/mol. Its IUPAC name is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carbaldehyde.

Molecular Properties

Compound Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carbaldehyde
PubChem CID178114882
Molecular FormulaC18H14FN3O2
Molecular Weight323.33 g/mol
Exact Mass323.11
IUPAC Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carbaldehyde
SMILESCc1cc2c(F)c(Oc3ccnn4cc(C=O)c(C)c34)ccc2[nH]1
InChIInChI=1S/C18H14FN3O2/c1-10-7-13-14(21-10)3-4-15(17(13)19)24-16-5-6-20-22-8-12(9-23)11(2)18(16)22/h3-9,21H,1-2H3
InChIKeyQZSWVLRZOMDERG-UHFFFAOYSA-N
XLogP4.18
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carbaldehyde?
The IUPAC name of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carbaldehyde (CID 178114882) is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carbaldehyde.
What is the SMILES notation for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carbaldehyde?
The canonical SMILES for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carbaldehyde is Cc1cc2c(F)c(Oc3ccnn4cc(C=O)c(C)c34)ccc2[nH]1.
What is the InChIKey of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carbaldehyde?
The InChIKey is QZSWVLRZOMDERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O2/c1-10-7-13-14(21-10)3-4-15(17(13)19)24-16-5-6-20-22-8-12(9-23)11(2)18(16)22/h3-9,21H,1-2H3.
What are the key properties of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carbaldehyde?
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carbaldehyde has a molecular weight of 323.33 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carbaldehyde is sourced from PubChem (CID 178114882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).