methyl (E)-2-[(2S,3S)-3-ethyl-12b-hydroxy-8-methoxy-2,3,4,6,7,7a-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate

C23H30N2O5 — CID 154672918

About methyl (E)-2-[(2S,3S)-3-ethyl-12b-hydroxy-8-methoxy-2,3,4,6,7,7a-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate

methyl (E)-2-[(2S,3S)-3-ethyl-12b-hydroxy-8-methoxy-2,3,4,6,7,7a-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate (PubChem CID 154672918) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is methyl (E)-2-[(2S,3S)-3-ethyl-12b-hydroxy-8-methoxy-2,3,4,6,7,7a-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-2-[(2S,3S)-3-ethyl-12b-hydroxy-8-methoxy-2,3,4,6,7,7a-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
• PubChem CID: 154672918
• Molecular Formula: C23H30N2O5
• Molecular Weight: 414.50 g/mol
• Exact Mass: 414.22
• IUPAC Name: methyl (E)-2-[(2S,3S)-3-ethyl-12b-hydroxy-8-methoxy-2,3,4,6,7,7a-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
• SMILES: CC[C@@H]1CN2CCC3C(=Nc4cccc(OC)c43)C2(O)C[C@@H]1/C(=C\OC)C(=O)OC
• InChI: InChI=1S/C23H30N2O5/c1-5-14-12-25-10-9-15-20-18(7-6-8-19(20)29-3)24-21(15)23(25,27)11-16(14)17(13-28-2)22(26)30-4/h6-8,13-16,27H,5,9-12H2,1-4H3/b17-13+/t14-,15?,16+,23?/m1/s1
• InChIKey: VPMBMZJSLZSBHE-YVDLDLSVSA-N
• XLogP: 3.01
• TPSA: 80.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.50
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-3-ethyl-12b-hydroxy-8-methoxy-2,3,4,6,7,7a-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate?

The IUPAC name of methyl (E)-2-[(2S,3S)-3-ethyl-12b-hydroxy-8-methoxy-2,3,4,6,7,7a-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate (CID 154672918) is methyl (E)-2-[(2S,3S)-3-ethyl-12b-hydroxy-8-methoxy-2,3,4,6,7,7a-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate.

What is the SMILES notation for methyl (E)-2-[(2S,3S)-3-ethyl-12b-hydroxy-8-methoxy-2,3,4,6,7,7a-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate?

The canonical SMILES for methyl (E)-2-[(2S,3S)-3-ethyl-12b-hydroxy-8-methoxy-2,3,4,6,7,7a-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate is CC[C@@H]1CN2CCC3C(=Nc4cccc(OC)c43)C2(O)C[C@@H]1/C(=C\OC)C(=O)OC.

What is the InChIKey of methyl (E)-2-[(2S,3S)-3-ethyl-12b-hydroxy-8-methoxy-2,3,4,6,7,7a-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate?

The InChIKey is VPMBMZJSLZSBHE-YVDLDLSVSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-5-14-12-25-10-9-15-20-18(7-6-8-19(20)29-3)24-21(15)23(25,27)11-16(14)17(13-28-2)22(26)30-4/h6-8,13-16,27H,5,9-12H2,1-4H3/b17-13+/t14-,15?,16+,23?/m1/s1.

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

methyl (E)-2-[(2S,3S)-3-ethyl-12b-hydroxy-8-methoxy-2,3,4,6,7,7a-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate has a molecular weight of 414.50 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-2-[(2S,3S)-3-ethyl-12b-hydroxy-8-methoxy-2,3,4,6,7,7a-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 154672918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).