methyl (Z)-2-[(2S,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-2-enoate

C26H32N2O5 — CID 10939354

About methyl (Z)-2-[(2S,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-2-enoate

methyl (Z)-2-[(2S,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-2-enoate (PubChem CID 10939354) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is methyl (Z)-2-[(2S,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (Z)-2-[(2S,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-2-enoate
• PubChem CID: 10939354
• Molecular Formula: C26H32N2O5
• Molecular Weight: 452.55 g/mol
• Exact Mass: 452.23
• IUPAC Name: methyl (Z)-2-[(2S,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-2-enoate
• SMILES: C/C=C1\CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1/C(=C/OC(=O)OC(C)(C)C)C(=O)OC
• InChI: InChI=1S/C26H32N2O5/c1-6-16-14-28-12-11-18-17-9-7-8-10-21(17)27-23(18)22(28)13-19(16)20(24(29)31-5)15-32-25(30)33-26(2,3)4/h6-10,15,19,22,27H,11-14H2,1-5H3/b16-6+,20-15-/t19-,22-/m0/s1
• InChIKey: MYIOVQBHMLXBMR-VCASJXOMSA-N
• XLogP: 5.04
• TPSA: 80.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.55
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (Z)-2-[(2S,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-2-enoate?

The IUPAC name of methyl (Z)-2-[(2S,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-2-enoate (CID 10939354) is methyl (Z)-2-[(2S,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-2-enoate.

What is the SMILES notation for methyl (Z)-2-[(2S,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-2-enoate?

The canonical SMILES for methyl (Z)-2-[(2S,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-2-enoate is C/C=C1\CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1/C(=C/OC(=O)OC(C)(C)C)C(=O)OC.

What is the InChIKey of methyl (Z)-2-[(2S,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-2-enoate?

The InChIKey is MYIOVQBHMLXBMR-VCASJXOMSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-6-16-14-28-12-11-18-17-9-7-8-10-21(17)27-23(18)22(28)13-19(16)20(24(29)31-5)15-32-25(30)33-26(2,3)4/h6-10,15,19,22,27H,11-14H2,1-5H3/b16-6+,20-15-/t19-,22-/m0/s1.

What are the key properties of methyl (Z)-2-[(2S,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-2-enoate?

methyl (Z)-2-[(2S,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-2-enoate has a molecular weight of 452.55 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-2-[(2S,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-2-enoate is sourced from PubChem (CID 10939354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).