methyl 1-[2-oxo-2-[[phenyl(1,3-thiazol-2-yl)methyl]amino]ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C22H27N3O3S — CID 56541229

IUPACmethyl 1-[2-oxo-2-[[phenyl(1,3-thiazol-2-yl)methyl]amino]ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1CC(=O)NC(c1ccccc1)c1nccs1
InChIInChI=1S/C22H27N3O3S/c1-28-22(27)18-13-16-9-5-6-10-17(16)25(18)14-19(26)24-20(21-23-11-12-29-21)15-7-3-2-4-8-15/h2-4,7-8,11-12,16-18,20H,5-6,9-10,13-14H2,1H3,(H,24,26)
InChIKeyHVCGTISGZOBWNG-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.15
Rot. Bonds6

About methyl 1-[2-oxo-2-[[phenyl(1,3-thiazol-2-yl)methyl]amino]ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl 1-[2-oxo-2-[[phenyl(1,3-thiazol-2-yl)methyl]amino]ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 56541229) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is methyl 1-[2-oxo-2-[[phenyl(1,3-thiazol-2-yl)methyl]amino]ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-oxo-2-[[phenyl(1,3-thiazol-2-yl)methyl]amino]ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID56541229
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Namemethyl 1-[2-oxo-2-[[phenyl(1,3-thiazol-2-yl)methyl]amino]ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1CC(=O)NC(c1ccccc1)c1nccs1
InChIInChI=1S/C22H27N3O3S/c1-28-22(27)18-13-16-9-5-6-10-17(16)25(18)14-19(26)24-20(21-23-11-12-29-21)15-7-3-2-4-8-15/h2-4,7-8,11-12,16-18,20H,5-6,9-10,13-14H2,1H3,(H,24,26)
InChIKeyHVCGTISGZOBWNG-UHFFFAOYSA-N
XLogP3.15
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-oxo-2-[[phenyl(1,3-thiazol-2-yl)methyl]amino]ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl 1-[2-oxo-2-[[phenyl(1,3-thiazol-2-yl)methyl]amino]ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 56541229) is methyl 1-[2-oxo-2-[[phenyl(1,3-thiazol-2-yl)methyl]amino]ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl 1-[2-oxo-2-[[phenyl(1,3-thiazol-2-yl)methyl]amino]ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl 1-[2-oxo-2-[[phenyl(1,3-thiazol-2-yl)methyl]amino]ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)C1CC2CCCCC2N1CC(=O)NC(c1ccccc1)c1nccs1.
What is the InChIKey of methyl 1-[2-oxo-2-[[phenyl(1,3-thiazol-2-yl)methyl]amino]ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is HVCGTISGZOBWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-28-22(27)18-13-16-9-5-6-10-17(16)25(18)14-19(26)24-20(21-23-11-12-29-21)15-7-3-2-4-8-15/h2-4,7-8,11-12,16-18,20H,5-6,9-10,13-14H2,1H3,(H,24,26).
What are the key properties of methyl 1-[2-oxo-2-[[phenyl(1,3-thiazol-2-yl)methyl]amino]ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl 1-[2-oxo-2-[[phenyl(1,3-thiazol-2-yl)methyl]amino]ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 413.54 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-oxo-2-[[phenyl(1,3-thiazol-2-yl)methyl]amino]ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 56541229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).