methyl (E)-2-[(7aS)-10-bromo-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate

C23H29BrN2O5 — CID 146389233

About methyl (E)-2-[(7aS)-10-bromo-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate

methyl (E)-2-[(7aS)-10-bromo-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate (PubChem CID 146389233) has the molecular formula C23H29BrN2O5 and a molecular weight of 493.40 g/mol. Its IUPAC name is methyl (E)-2-[(7aS)-10-bromo-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-2-[(7aS)-10-bromo-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
• PubChem CID: 146389233
• Molecular Formula: C23H29BrN2O5
• Molecular Weight: 493.40 g/mol
• Exact Mass: 492.13
• IUPAC Name: methyl (E)-2-[(7aS)-10-bromo-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
• SMILES: CCC1CN2CC[C@@]3(O)C(=Nc4cc(Br)cc(OC)c43)C2CC1/C(=C\OC)C(=O)OC
• InChI: InChI=1S/C23H29BrN2O5/c1-5-13-11-26-7-6-23(28)20-17(8-14(24)9-19(20)30-3)25-21(23)18(26)10-15(13)16(12-29-2)22(27)31-4/h8-9,12-13,15,18,28H,5-7,10-11H2,1-4H3/b16-12+/t13?,15?,18?,23-/m0/s1
• InChIKey: MVBDBOFMTGZTDV-XESHUUNJSA-N
• XLogP: 3.56
• TPSA: 80.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.40
LogP ≤ 5	3.56
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-[(7aS)-10-bromo-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate?

The IUPAC name of methyl (E)-2-[(7aS)-10-bromo-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate (CID 146389233) is methyl (E)-2-[(7aS)-10-bromo-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate.

What is the SMILES notation for methyl (E)-2-[(7aS)-10-bromo-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate?

The canonical SMILES for methyl (E)-2-[(7aS)-10-bromo-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate is CCC1CN2CC[C@@]3(O)C(=Nc4cc(Br)cc(OC)c43)C2CC1/C(=C\OC)C(=O)OC.

What is the InChIKey of methyl (E)-2-[(7aS)-10-bromo-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate?

The InChIKey is MVBDBOFMTGZTDV-XESHUUNJSA-N. The full InChI is InChI=1S/C23H29BrN2O5/c1-5-13-11-26-7-6-23(28)20-17(8-14(24)9-19(20)30-3)25-21(23)18(26)10-15(13)16(12-29-2)22(27)31-4/h8-9,12-13,15,18,28H,5-7,10-11H2,1-4H3/b16-12+/t13?,15?,18?,23-/m0/s1.

What are the key properties of methyl (E)-2-[(7aS)-10-bromo-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate?

methyl (E)-2-[(7aS)-10-bromo-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate has a molecular weight of 493.40 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-2-[(7aS)-10-bromo-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 146389233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).