methyl 2-[(2R,3Z,12bS)-3-ethylidene-8-methoxy-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3,3-dimethoxypropanoate

C24H32N2O5 — CID 11091256

About methyl 2-[(2R,3Z,12bS)-3-ethylidene-8-methoxy-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3,3-dimethoxypropanoate

methyl 2-[(2R,3Z,12bS)-3-ethylidene-8-methoxy-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3,3-dimethoxypropanoate (PubChem CID 11091256) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is methyl 2-[(2R,3Z,12bS)-3-ethylidene-8-methoxy-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3,3-dimethoxypropanoate.

Molecular Properties

• Compound Name: methyl 2-[(2R,3Z,12bS)-3-ethylidene-8-methoxy-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3,3-dimethoxypropanoate
• PubChem CID: 11091256
• Molecular Formula: C24H32N2O5
• Molecular Weight: 428.53 g/mol
• Exact Mass: 428.23
• IUPAC Name: methyl 2-[(2R,3Z,12bS)-3-ethylidene-8-methoxy-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3,3-dimethoxypropanoate
• SMILES: C/C=C1\CN2CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1C(C(=O)OC)C(OC)OC
• InChI: InChI=1S/C24H32N2O5/c1-6-14-13-26-11-10-15-20-17(8-7-9-19(20)28-2)25-22(15)18(26)12-16(14)21(23(27)29-3)24(30-4)31-5/h6-9,16,18,21,24-25H,10-13H2,1-5H3/b14-6+/t16-,18-,21?/m0/s1
• InChIKey: JPGJYVUWUUIFLJ-XVKSWWOASA-N
• XLogP: 3.45
• TPSA: 73.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.53
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3Z,12bS)-3-ethylidene-8-methoxy-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3,3-dimethoxypropanoate?

The IUPAC name of methyl 2-[(2R,3Z,12bS)-3-ethylidene-8-methoxy-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3,3-dimethoxypropanoate (CID 11091256) is methyl 2-[(2R,3Z,12bS)-3-ethylidene-8-methoxy-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3,3-dimethoxypropanoate.

What is the SMILES notation for methyl 2-[(2R,3Z,12bS)-3-ethylidene-8-methoxy-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3,3-dimethoxypropanoate?

The canonical SMILES for methyl 2-[(2R,3Z,12bS)-3-ethylidene-8-methoxy-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3,3-dimethoxypropanoate is C/C=C1\CN2CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1C(C(=O)OC)C(OC)OC.

What is the InChIKey of methyl 2-[(2R,3Z,12bS)-3-ethylidene-8-methoxy-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3,3-dimethoxypropanoate?

The InChIKey is JPGJYVUWUUIFLJ-XVKSWWOASA-N. The full InChI is InChI=1S/C24H32N2O5/c1-6-14-13-26-11-10-15-20-17(8-7-9-19(20)28-2)25-22(15)18(26)12-16(14)21(23(27)29-3)24(30-4)31-5/h6-9,16,18,21,24-25H,10-13H2,1-5H3/b14-6+/t16-,18-,21?/m0/s1.

What are the key properties of methyl 2-[(2R,3Z,12bS)-3-ethylidene-8-methoxy-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3,3-dimethoxypropanoate?

methyl 2-[(2R,3Z,12bS)-3-ethylidene-8-methoxy-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3,3-dimethoxypropanoate has a molecular weight of 428.53 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2R,3Z,12bS)-3-ethylidene-8-methoxy-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3,3-dimethoxypropanoate is sourced from PubChem (CID 11091256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).