methyl 2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]acetate

C20H26N2O2 — CID 153284466

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

methyl 2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]acetate (PubChem CID 153284466) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is methyl 2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]acetate
• PubChem CID: 153284466
• Molecular Formula: C20H26N2O2
• Molecular Weight: 326.44 g/mol
• Exact Mass: 326.20
• IUPAC Name: methyl 2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]acetate
• SMILES: CC[C@@]1(CC(=O)OC)CCCN2CCc3c([nH]c4ccccc34)[C@@H]21
• InChI: InChI=1S/C20H26N2O2/c1-3-20(13-17(23)24-2)10-6-11-22-12-9-15-14-7-4-5-8-16(14)21-18(15)19(20)22/h4-5,7-8,19,21H,3,6,9-13H2,1-2H3/t19-,20+/m1/s1
• InChIKey: WWNUKVKXRFYNMX-UXHICEINSA-N
• XLogP: 3.82
• TPSA: 45.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	326.44
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]acetate (CID 153284466) is methyl 2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]acetate.

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

The canonical SMILES for methyl 2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]acetate is CC[C@@]1(CC(=O)OC)CCCN2CCc3c([nH]c4ccccc34)[C@@H]21.

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

The InChIKey is WWNUKVKXRFYNMX-UXHICEINSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-3-20(13-17(23)24-2)10-6-11-22-12-9-15-14-7-4-5-8-16(14)21-18(15)19(20)22/h4-5,7-8,19,21H,3,6,9-13H2,1-2H3/t19-,20+/m1/s1.

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

methyl 2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]acetate has a molecular weight of 326.44 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]acetate is sourced from PubChem (CID 153284466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).