methyl 3-[(1R,12bS)-1-ethyl-10-nitro-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]propanoate

C21H27N3O4 — CID 70417322

About methyl 3-[(1R,12bS)-1-ethyl-10-nitro-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]propanoate

methyl 3-[(1R,12bS)-1-ethyl-10-nitro-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]propanoate (PubChem CID 70417322) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is methyl 3-[(1R,12bS)-1-ethyl-10-nitro-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(1R,12bS)-1-ethyl-10-nitro-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]propanoate
• PubChem CID: 70417322
• Molecular Formula: C21H27N3O4
• Molecular Weight: 385.46 g/mol
• Exact Mass: 385.20
• IUPAC Name: methyl 3-[(1R,12bS)-1-ethyl-10-nitro-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]propanoate
• SMILES: CC[C@]1(CCC(=O)OC)CCCN2CCc3c([nH]c4cc([N+](=O)[O-])ccc34)[C@@H]21
• InChI: InChI=1S/C21H27N3O4/c1-3-21(10-7-18(25)28-2)9-4-11-23-12-8-16-15-6-5-14(24(26)27)13-17(15)22-19(16)20(21)23/h5-6,13,20,22H,3-4,7-12H2,1-2H3/t20-,21-/m1/s1
• InChIKey: UNGGFZUSZREXSV-NHCUHLMSSA-N
• XLogP: 4.12
• TPSA: 88.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.46
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R,12bS)-1-ethyl-10-nitro-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]propanoate?

The IUPAC name of methyl 3-[(1R,12bS)-1-ethyl-10-nitro-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]propanoate (CID 70417322) is methyl 3-[(1R,12bS)-1-ethyl-10-nitro-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]propanoate.

What is the SMILES notation for methyl 3-[(1R,12bS)-1-ethyl-10-nitro-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]propanoate?

The canonical SMILES for methyl 3-[(1R,12bS)-1-ethyl-10-nitro-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]propanoate is CC[C@]1(CCC(=O)OC)CCCN2CCc3c([nH]c4cc([N+](=O)[O-])ccc34)[C@@H]21.

What is the InChIKey of methyl 3-[(1R,12bS)-1-ethyl-10-nitro-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]propanoate?

The InChIKey is UNGGFZUSZREXSV-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-3-21(10-7-18(25)28-2)9-4-11-23-12-8-16-15-6-5-14(24(26)27)13-17(15)22-19(16)20(21)23/h5-6,13,20,22H,3-4,7-12H2,1-2H3/t20-,21-/m1/s1.

What are the key properties of methyl 3-[(1R,12bS)-1-ethyl-10-nitro-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]propanoate?

methyl 3-[(1R,12bS)-1-ethyl-10-nitro-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]propanoate has a molecular weight of 385.46 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(1R,12bS)-1-ethyl-10-nitro-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]propanoate is sourced from PubChem (CID 70417322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).