methyl 2-[(2R,8'S,8'aS)-8'-ethyl-3-oxospiro[1H-indole-2,1'-2,3,5,6,7,8a-hexahydroindolizine]-8'-yl]acetate

C20H26N2O3 — CID 153284539

IUPACmethyl 2-[(2R,8'S,8'aS)-8'-ethyl-3-oxospiro[1H-indole-2,1'-2,3,5,6,7,8a-hexahydroindolizine]-8'-yl]acetate
SMILESCC[C@@]1(CC(=O)OC)CCCN2CC[C@@]3(Nc4ccccc4C3=O)[C@@H]21
InChIInChI=1S/C20H26N2O3/c1-3-19(13-16(23)25-2)9-6-11-22-12-10-20(18(19)22)17(24)14-7-4-5-8-15(14)21-20/h4-5,7-8,18,21H,3,6,9-13H2,1-2H3/t18-,19-,20-/m0/s1
InChIKeyVTNDOQSNNWSBBA-UFYCRDLUSA-N
MW342.44 g/mol
LogP2.86
Rot. Bonds3

About methyl 2-[(2R,8'S,8'aS)-8'-ethyl-3-oxospiro[1H-indole-2,1'-2,3,5,6,7,8a-hexahydroindolizine]-8'-yl]acetate

methyl 2-[(2R,8'S,8'aS)-8'-ethyl-3-oxospiro[1H-indole-2,1'-2,3,5,6,7,8a-hexahydroindolizine]-8'-yl]acetate (PubChem CID 153284539) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is methyl 2-[(2R,8'S,8'aS)-8'-ethyl-3-oxospiro[1H-indole-2,1'-2,3,5,6,7,8a-hexahydroindolizine]-8'-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,8'S,8'aS)-8'-ethyl-3-oxospiro[1H-indole-2,1'-2,3,5,6,7,8a-hexahydroindolizine]-8'-yl]acetate
PubChem CID153284539
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Namemethyl 2-[(2R,8'S,8'aS)-8'-ethyl-3-oxospiro[1H-indole-2,1'-2,3,5,6,7,8a-hexahydroindolizine]-8'-yl]acetate
SMILESCC[C@@]1(CC(=O)OC)CCCN2CC[C@@]3(Nc4ccccc4C3=O)[C@@H]21
InChIInChI=1S/C20H26N2O3/c1-3-19(13-16(23)25-2)9-6-11-22-12-10-20(18(19)22)17(24)14-7-4-5-8-15(14)21-20/h4-5,7-8,18,21H,3,6,9-13H2,1-2H3/t18-,19-,20-/m0/s1
InChIKeyVTNDOQSNNWSBBA-UFYCRDLUSA-N
XLogP2.86
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(2R,8'S,8'aS)-8'-ethyl-3-oxospiro[1H-indole-2,1'-2,3,5,6,7,8a-hexahydroindolizine]-8'-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,8'S,8'aS)-8'-ethyl-3-oxospiro[1H-indole-2,1'-2,3,5,6,7,8a-hexahydroindolizine]-8'-yl]acetate?
The IUPAC name of methyl 2-[(2R,8'S,8'aS)-8'-ethyl-3-oxospiro[1H-indole-2,1'-2,3,5,6,7,8a-hexahydroindolizine]-8'-yl]acetate (CID 153284539) is methyl 2-[(2R,8'S,8'aS)-8'-ethyl-3-oxospiro[1H-indole-2,1'-2,3,5,6,7,8a-hexahydroindolizine]-8'-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,8'S,8'aS)-8'-ethyl-3-oxospiro[1H-indole-2,1'-2,3,5,6,7,8a-hexahydroindolizine]-8'-yl]acetate?
The canonical SMILES for methyl 2-[(2R,8'S,8'aS)-8'-ethyl-3-oxospiro[1H-indole-2,1'-2,3,5,6,7,8a-hexahydroindolizine]-8'-yl]acetate is CC[C@@]1(CC(=O)OC)CCCN2CC[C@@]3(Nc4ccccc4C3=O)[C@@H]21.
What is the InChIKey of methyl 2-[(2R,8'S,8'aS)-8'-ethyl-3-oxospiro[1H-indole-2,1'-2,3,5,6,7,8a-hexahydroindolizine]-8'-yl]acetate?
The InChIKey is VTNDOQSNNWSBBA-UFYCRDLUSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-3-19(13-16(23)25-2)9-6-11-22-12-10-20(18(19)22)17(24)14-7-4-5-8-15(14)21-20/h4-5,7-8,18,21H,3,6,9-13H2,1-2H3/t18-,19-,20-/m0/s1.
What are the key properties of methyl 2-[(2R,8'S,8'aS)-8'-ethyl-3-oxospiro[1H-indole-2,1'-2,3,5,6,7,8a-hexahydroindolizine]-8'-yl]acetate?
methyl 2-[(2R,8'S,8'aS)-8'-ethyl-3-oxospiro[1H-indole-2,1'-2,3,5,6,7,8a-hexahydroindolizine]-8'-yl]acetate has a molecular weight of 342.44 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,8'S,8'aS)-8'-ethyl-3-oxospiro[1H-indole-2,1'-2,3,5,6,7,8a-hexahydroindolizine]-8'-yl]acetate is sourced from PubChem (CID 153284539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).