ethyl 3-cyano-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate

C21H17FN4O3 — CID 20791591

IUPACethyl 3-cyano-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(C#N)c(Oc3ccc4[nH]c(C)cc4c3F)c2c1C
InChIInChI=1S/C21H17FN4O3/c1-4-28-21(27)15-10-26-19(12(15)3)20(13(8-23)9-24-26)29-17-6-5-16-14(18(17)22)7-11(2)25-16/h5-7,9-10,25H,4H2,1-3H3
InChIKeyNUXNJIAYAHBBBV-UHFFFAOYSA-N
MW392.39 g/mol
LogP4.41
Rot. Bonds4

About ethyl 3-cyano-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate

ethyl 3-cyano-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate (PubChem CID 20791591) has the molecular formula C21H17FN4O3 and a molecular weight of 392.39 g/mol. Its IUPAC name is ethyl 3-cyano-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
PubChem CID20791591
Molecular FormulaC21H17FN4O3
Molecular Weight392.39 g/mol
Exact Mass392.13
IUPAC Nameethyl 3-cyano-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(C#N)c(Oc3ccc4[nH]c(C)cc4c3F)c2c1C
InChIInChI=1S/C21H17FN4O3/c1-4-28-21(27)15-10-26-19(12(15)3)20(13(8-23)9-24-26)29-17-6-5-16-14(18(17)22)7-11(2)25-16/h5-7,9-10,25H,4H2,1-3H3
InChIKeyNUXNJIAYAHBBBV-UHFFFAOYSA-N
XLogP4.41
TPSA92.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-cyano-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate with MolForge

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Related Compounds

methyl 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 20824932
methyl 5-methyl-4-(2-methyl-1H-indol-5-yloxy)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 44409596
ethyl 4-(1H-indol-5-yloxy)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 44409569
ethyl 4-(1H-indol-5-yloxy)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 44409594
ethyl 4-(1H-indol-5-yloxy)-5-isopropylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 44409595
5-(1-Methylpyrazol-4-yl)-3-(3-phenoxyphenyl)furo[3,2-b]pyridine
CID 135747626
(E)-2-(5-methoxy-1H-indole-3-carbonyl)-3-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile
CID 118715224
(E)-3-(6-fluoro-1H-indol-3-yl)-2-(5-methoxy-1H-indole-3-carbonyl)prop-2-enenitrile
CID 118715225
(E)-2-(6-fluoro-1H-indole-3-carbonyl)-3-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile
CID 118715227
Ethyl 1-benzyl-5-[[1-(4-fluorophenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate
CID 155544999
Ethyl 1-benzyl-5-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate
CID 155548099
Ethyl 1-benzyl-5-[[1-(4-cyanophenyl)triazol-4-yl]methoxy]-2-methylindole-3-carboxylate
CID 155553451

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The IUPAC name of ethyl 3-cyano-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate (CID 20791591) is ethyl 3-cyano-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate.
What is the SMILES notation for ethyl 3-cyano-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The canonical SMILES for ethyl 3-cyano-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate is CCOC(=O)c1cn2ncc(C#N)c(Oc3ccc4[nH]c(C)cc4c3F)c2c1C.
What is the InChIKey of ethyl 3-cyano-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The InChIKey is NUXNJIAYAHBBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O3/c1-4-28-21(27)15-10-26-19(12(15)3)20(13(8-23)9-24-26)29-17-6-5-16-14(18(17)22)7-11(2)25-16/h5-7,9-10,25H,4H2,1-3H3.
What are the key properties of ethyl 3-cyano-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
ethyl 3-cyano-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate has a molecular weight of 392.39 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate is sourced from PubChem (CID 20791591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).