methyl (E)-2-[(2S,3R,12bR)-3-ethenyl-10-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate

C22H26N2O4 — CID 102257258

About methyl (E)-2-[(2S,3R,12bR)-3-ethenyl-10-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate

methyl (E)-2-[(2S,3R,12bR)-3-ethenyl-10-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate (PubChem CID 102257258) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl (E)-2-[(2S,3R,12bR)-3-ethenyl-10-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-2-[(2S,3R,12bR)-3-ethenyl-10-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
• PubChem CID: 102257258
• Molecular Formula: C22H26N2O4
• Molecular Weight: 382.46 g/mol
• Exact Mass: 382.19
• IUPAC Name: methyl (E)-2-[(2S,3R,12bR)-3-ethenyl-10-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
• SMILES: C=C[C@H]1CN2CCc3c([nH]c4cc(O)ccc34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC
• InChI: InChI=1S/C22H26N2O4/c1-4-13-11-24-8-7-16-15-6-5-14(25)9-19(15)23-21(16)20(24)10-17(13)18(12-27-2)22(26)28-3/h4-6,9,12-13,17,20,23,25H,1,7-8,10-11H2,2-3H3/b18-12+/t13-,17-,20+/m0/s1
• InChIKey: ITSVWWAGISITDN-QEQSYFPRSA-N
• XLogP: 3.30
• TPSA: 74.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.46
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(2S,3R,12bR)-3-ethenyl-10-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate?

The IUPAC name of methyl (E)-2-[(2S,3R,12bR)-3-ethenyl-10-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate (CID 102257258) is methyl (E)-2-[(2S,3R,12bR)-3-ethenyl-10-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate.

What is the SMILES notation for methyl (E)-2-[(2S,3R,12bR)-3-ethenyl-10-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate?

The canonical SMILES for methyl (E)-2-[(2S,3R,12bR)-3-ethenyl-10-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate is C=C[C@H]1CN2CCc3c([nH]c4cc(O)ccc34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC.

What is the InChIKey of methyl (E)-2-[(2S,3R,12bR)-3-ethenyl-10-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate?

The InChIKey is ITSVWWAGISITDN-QEQSYFPRSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-4-13-11-24-8-7-16-15-6-5-14(25)9-19(15)23-21(16)20(24)10-17(13)18(12-27-2)22(26)28-3/h4-6,9,12-13,17,20,23,25H,1,7-8,10-11H2,2-3H3/b18-12+/t13-,17-,20+/m0/s1.

What are the key properties of methyl (E)-2-[(2S,3R,12bR)-3-ethenyl-10-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate?

methyl (E)-2-[(2S,3R,12bR)-3-ethenyl-10-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate has a molecular weight of 382.46 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-2-[(2S,3R,12bR)-3-ethenyl-10-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 102257258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).