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

C14H20N2O2S — CID 82751409

IUPACmethyl 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N2CCC3CCCCC32)sc1C
InChIInChI=1S/C14H20N2O2S/c1-9-12(13(17)18-2)15-14(19-9)16-8-7-10-5-3-4-6-11(10)16/h10-11H,3-8H2,1-2H3
InChIKeyMFNFQNCRBNIRAE-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.01
Rot. Bonds2

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

methyl 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 82751409) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is methyl 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID82751409
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Namemethyl 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N2CCC3CCCCC32)sc1C
InChIInChI=1S/C14H20N2O2S/c1-9-12(13(17)18-2)15-14(19-9)16-8-7-10-5-3-4-6-11(10)16/h10-11H,3-8H2,1-2H3
InChIKeyMFNFQNCRBNIRAE-UHFFFAOYSA-N
XLogP3.01
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methyl-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methyl-1,3-thiazole-4-carboxylate (CID 82751409) is methyl 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methyl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(N2CCC3CCCCC32)sc1C.
What is the InChIKey of methyl 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is MFNFQNCRBNIRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-9-12(13(17)18-2)15-14(19-9)16-8-7-10-5-3-4-6-11(10)16/h10-11H,3-8H2,1-2H3.
What are the key properties of methyl 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methyl-1,3-thiazole-4-carboxylate?
methyl 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 280.39 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 82751409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).