methyl 6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyridazine-3-carboxylate

C14H19N3O2 — CID 75377272

IUPACmethyl 6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyridazine-3-carboxylate
SMILESCOC(=O)c1ccc(N2CCC3CCCCC32)nn1
InChIInChI=1S/C14H19N3O2/c1-19-14(18)11-6-7-13(16-15-11)17-9-8-10-4-2-3-5-12(10)17/h6-7,10,12H,2-5,8-9H2,1H3
InChIKeyRDYTWCMENGFHQI-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.03
Rot. Bonds2

About methyl 6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyridazine-3-carboxylate

methyl 6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyridazine-3-carboxylate (PubChem CID 75377272) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is methyl 6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyridazine-3-carboxylate
PubChem CID75377272
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Namemethyl 6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyridazine-3-carboxylate
SMILESCOC(=O)c1ccc(N2CCC3CCCCC32)nn1
InChIInChI=1S/C14H19N3O2/c1-19-14(18)11-6-7-13(16-15-11)17-9-8-10-4-2-3-5-12(10)17/h6-7,10,12H,2-5,8-9H2,1H3
InChIKeyRDYTWCMENGFHQI-UHFFFAOYSA-N
XLogP2.03
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyridazine-3-carboxylate?
The IUPAC name of methyl 6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyridazine-3-carboxylate (CID 75377272) is methyl 6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyridazine-3-carboxylate.
What is the SMILES notation for methyl 6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyridazine-3-carboxylate?
The canonical SMILES for methyl 6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyridazine-3-carboxylate is COC(=O)c1ccc(N2CCC3CCCCC32)nn1.
What is the InChIKey of methyl 6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyridazine-3-carboxylate?
The InChIKey is RDYTWCMENGFHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-19-14(18)11-6-7-13(16-15-11)17-9-8-10-4-2-3-5-12(10)17/h6-7,10,12H,2-5,8-9H2,1H3.
What are the key properties of methyl 6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyridazine-3-carboxylate?
methyl 6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyridazine-3-carboxylate has a molecular weight of 261.32 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyridazine-3-carboxylate is sourced from PubChem (CID 75377272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).