(E)-2-[(2S,3S)-9-bromo-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoic acid

C22H27BrN2O4 — CID 122656039

About (E)-2-[(2S,3S)-9-bromo-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoic acid

(E)-2-[(2S,3S)-9-bromo-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoic acid (PubChem CID 122656039) has the molecular formula C22H27BrN2O4 and a molecular weight of 463.37 g/mol. Its IUPAC name is (E)-2-[(2S,3S)-9-bromo-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-2-[(2S,3S)-9-bromo-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoic acid
• PubChem CID: 122656039
• Molecular Formula: C22H27BrN2O4
• Molecular Weight: 463.37 g/mol
• Exact Mass: 462.12
• IUPAC Name: (E)-2-[(2S,3S)-9-bromo-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoic acid
• SMILES: CC[C@@H]1CN2CCc3c([nH]c4ccc(Br)c(OC)c34)C2C[C@@H]1/C(=C\OC)C(=O)O
• InChI: InChI=1S/C22H27BrN2O4/c1-4-12-10-25-8-7-13-19-17(6-5-16(23)21(19)29-3)24-20(13)18(25)9-14(12)15(11-28-2)22(26)27/h5-6,11-12,14,18,24H,4,7-10H2,1-3H3,(H,26,27)/b15-11+/t12-,14+,18?/m1/s1
• InChIKey: BZODOHNBJALQMX-CZJRRQCKSA-N
• XLogP: 4.50
• TPSA: 74.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.37
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 (E)-2-[(2S,3S)-9-bromo-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoic acid?

The IUPAC name of (E)-2-[(2S,3S)-9-bromo-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoic acid (CID 122656039) is (E)-2-[(2S,3S)-9-bromo-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoic acid.

What is the SMILES notation for (E)-2-[(2S,3S)-9-bromo-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoic acid?

The canonical SMILES for (E)-2-[(2S,3S)-9-bromo-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoic acid is CC[C@@H]1CN2CCc3c([nH]c4ccc(Br)c(OC)c34)C2C[C@@H]1/C(=C\OC)C(=O)O.

What is the InChIKey of (E)-2-[(2S,3S)-9-bromo-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoic acid?

The InChIKey is BZODOHNBJALQMX-CZJRRQCKSA-N. The full InChI is InChI=1S/C22H27BrN2O4/c1-4-12-10-25-8-7-13-19-17(6-5-16(23)21(19)29-3)24-20(13)18(25)9-14(12)15(11-28-2)22(26)27/h5-6,11-12,14,18,24H,4,7-10H2,1-3H3,(H,26,27)/b15-11+/t12-,14+,18?/m1/s1.

What are the key properties of (E)-2-[(2S,3S)-9-bromo-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoic acid?

(E)-2-[(2S,3S)-9-bromo-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoic acid has a molecular weight of 463.37 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[(2S,3S)-9-bromo-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoic acid is sourced from PubChem (CID 122656039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).