methyl (2R)-2-[(2S,3R,12bS)-3-ethenyl-9,10-dimethoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoate

C23H30N2O5 — CID 72792948

About methyl (2R)-2-[(2S,3R,12bS)-3-ethenyl-9,10-dimethoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoate

methyl (2R)-2-[(2S,3R,12bS)-3-ethenyl-9,10-dimethoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoate (PubChem CID 72792948) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is methyl (2R)-2-[(2S,3R,12bS)-3-ethenyl-9,10-dimethoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[(2S,3R,12bS)-3-ethenyl-9,10-dimethoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoate
• PubChem CID: 72792948
• Molecular Formula: C23H30N2O5
• Molecular Weight: 414.50 g/mol
• Exact Mass: 414.22
• IUPAC Name: methyl (2R)-2-[(2S,3R,12bS)-3-ethenyl-9,10-dimethoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoate
• SMILES: C=C[C@H]1CN2CCc3c([nH]c4cc(OC)c(OC)cc34)[C@@H]2C[C@@H]1[C@H](CO)C(=O)OC
• InChI: InChI=1S/C23H30N2O5/c1-5-13-11-25-7-6-14-16-9-20(28-2)21(29-3)10-18(16)24-22(14)19(25)8-15(13)17(12-26)23(27)30-4/h5,9-10,13,15,17,19,24,26H,1,6-8,11-12H2,2-4H3/t13-,15-,17-,19-/m0/s1
• InChIKey: UXKWMJPQXBYIKQ-CJCBUOBESA-N
• XLogP: 2.69
• TPSA: 84.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.50
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2S,3R,12bS)-3-ethenyl-9,10-dimethoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoate?

The IUPAC name of methyl (2R)-2-[(2S,3R,12bS)-3-ethenyl-9,10-dimethoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoate (CID 72792948) is methyl (2R)-2-[(2S,3R,12bS)-3-ethenyl-9,10-dimethoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoate.

What is the SMILES notation for methyl (2R)-2-[(2S,3R,12bS)-3-ethenyl-9,10-dimethoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoate?

The canonical SMILES for methyl (2R)-2-[(2S,3R,12bS)-3-ethenyl-9,10-dimethoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoate is C=C[C@H]1CN2CCc3c([nH]c4cc(OC)c(OC)cc34)[C@@H]2C[C@@H]1[C@H](CO)C(=O)OC.

What is the InChIKey of methyl (2R)-2-[(2S,3R,12bS)-3-ethenyl-9,10-dimethoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoate?

The InChIKey is UXKWMJPQXBYIKQ-CJCBUOBESA-N. The full InChI is InChI=1S/C23H30N2O5/c1-5-13-11-25-7-6-14-16-9-20(28-2)21(29-3)10-18(16)24-22(14)19(25)8-15(13)17(12-26)23(27)30-4/h5,9-10,13,15,17,19,24,26H,1,6-8,11-12H2,2-4H3/t13-,15-,17-,19-/m0/s1.

What are the key properties of methyl (2R)-2-[(2S,3R,12bS)-3-ethenyl-9,10-dimethoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoate?

methyl (2R)-2-[(2S,3R,12bS)-3-ethenyl-9,10-dimethoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoate has a molecular weight of 414.50 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[(2S,3R,12bS)-3-ethenyl-9,10-dimethoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoate is sourced from PubChem (CID 72792948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).