methyl (E)-2-[(2S,3S,12bS)-11-bromo-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate

C23H29BrN2O4 — CID 122662578

About methyl (E)-2-[(2S,3S,12bS)-11-bromo-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate

methyl (E)-2-[(2S,3S,12bS)-11-bromo-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate (PubChem CID 122662578) has the molecular formula C23H29BrN2O4 and a molecular weight of 477.40 g/mol. Its IUPAC name is methyl (E)-2-[(2S,3S,12bS)-11-bromo-3-ethyl-8-methoxy-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,3S,12bS)-11-bromo-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
• PubChem CID: 122662578
• Molecular Formula: C23H29BrN2O4
• Molecular Weight: 477.40 g/mol
• Exact Mass: 476.13
• IUPAC Name: methyl (E)-2-[(2S,3S,12bS)-11-bromo-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
• SMILES: CC[C@@H]1CN2CCc3c([nH]c4c(Br)ccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
• InChI: InChI=1S/C23H29BrN2O4/c1-5-13-11-26-9-8-14-20-19(29-3)7-6-17(24)22(20)25-21(14)18(26)10-15(13)16(12-28-2)23(27)30-4/h6-7,12-13,15,18,25H,5,8-11H2,1-4H3/b16-12+/t13-,15+,18+/m1/s1
• InChIKey: ZGGUVBSIZNKMGZ-XZNUVMSOSA-N
• XLogP: 4.59
• TPSA: 63.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.40
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(2S,3S,12bS)-11-bromo-3-ethyl-8-methoxy-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,3S,12bS)-11-bromo-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate (CID 122662578) is methyl (E)-2-[(2S,3S,12bS)-11-bromo-3-ethyl-8-methoxy-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,3S,12bS)-11-bromo-3-ethyl-8-methoxy-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,3S,12bS)-11-bromo-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate is CC[C@@H]1CN2CCc3c([nH]c4c(Br)ccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC.

What is the InChIKey of methyl (E)-2-[(2S,3S,12bS)-11-bromo-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate?

The InChIKey is ZGGUVBSIZNKMGZ-XZNUVMSOSA-N. The full InChI is InChI=1S/C23H29BrN2O4/c1-5-13-11-26-9-8-14-20-19(29-3)7-6-17(24)22(20)25-21(14)18(26)10-15(13)16(12-28-2)23(27)30-4/h6-7,12-13,15,18,25H,5,8-11H2,1-4H3/b16-12+/t13-,15+,18+/m1/s1.

What are the key properties of methyl (E)-2-[(2S,3S,12bS)-11-bromo-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate?

methyl (E)-2-[(2S,3S,12bS)-11-bromo-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate has a molecular weight of 477.40 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-2-[(2S,3S,12bS)-11-bromo-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 122662578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).