methyl 3-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-5-yl]propanoate

C15H22N2O2S — CID 69335858

IUPACmethyl 3-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-5-yl]propanoate
SMILESCOC(=O)CCc1cnc(N2CCC3CCCCC32)s1
InChIInChI=1S/C15H22N2O2S/c1-19-14(18)7-6-12-10-16-15(20-12)17-9-8-11-4-2-3-5-13(11)17/h10-11,13H,2-9H2,1H3
InChIKeyYNXLGODEHISOBA-UHFFFAOYSA-N
MW294.42 g/mol
LogP3.02
Rot. Bonds4

About methyl 3-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-5-yl]propanoate

methyl 3-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-5-yl]propanoate (PubChem CID 69335858) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is methyl 3-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-5-yl]propanoate
PubChem CID69335858
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Namemethyl 3-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-5-yl]propanoate
SMILESCOC(=O)CCc1cnc(N2CCC3CCCCC32)s1
InChIInChI=1S/C15H22N2O2S/c1-19-14(18)7-6-12-10-16-15(20-12)17-9-8-11-4-2-3-5-13(11)17/h10-11,13H,2-9H2,1H3
InChIKeyYNXLGODEHISOBA-UHFFFAOYSA-N
XLogP3.02
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-5-yl]propanoate?
The IUPAC name of methyl 3-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-5-yl]propanoate (CID 69335858) is methyl 3-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-5-yl]propanoate.
What is the SMILES notation for methyl 3-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-5-yl]propanoate?
The canonical SMILES for methyl 3-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-5-yl]propanoate is COC(=O)CCc1cnc(N2CCC3CCCCC32)s1.
What is the InChIKey of methyl 3-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-5-yl]propanoate?
The InChIKey is YNXLGODEHISOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-19-14(18)7-6-12-10-16-15(20-12)17-9-8-11-4-2-3-5-13(11)17/h10-11,13H,2-9H2,1H3.
What are the key properties of methyl 3-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-5-yl]propanoate?
methyl 3-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-5-yl]propanoate has a molecular weight of 294.42 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-5-yl]propanoate is sourced from PubChem (CID 69335858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).