benzyl 2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]acetate;2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-butylacetamide;2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-(3-methoxy-5-methylphenyl)acetamide;2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-(2-methylphenyl)acetamide;prop-2-enyl 2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]acetate

C124H155N13O8 — CID 157398703

About benzyl 2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]acetate;2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-butylacetamide;2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-(3-methoxy-5-methylphenyl)acetamide;2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-(2-methylphenyl)acetamide;prop-2-enyl 2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]acetate

benzyl 2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]acetate;2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-butylacetamide;2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-(3-methoxy-5-methylphenyl)acetamide;2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-(2-methylphenyl)acetamide;prop-2-enyl 2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]acetate (PubChem CID 157398703) has the molecular formula C124H155N13O8 and a molecular weight of 1955.69 g/mol. Its IUPAC name is benzyl 2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]acetate;2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-butylacetamide;2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-(3-methoxy-5-methylphenyl)acetamide;2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-(2-methylphenyl)acetamide;prop-2-enyl 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: benzyl 2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]acetate;2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-butylacetamide;2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-(3-methoxy-5-methylphenyl)acetamide;2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-(2-methylphenyl)acetamide;prop-2-enyl 2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]acetate
• PubChem CID: 157398703
• Molecular Formula: C124H155N13O8
• Molecular Weight: 1955.69 g/mol
• Exact Mass: 1954.21
• IUPAC Name: benzyl 2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]acetate;2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-butylacetamide;2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-(3-methoxy-5-methylphenyl)acetamide;2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-(2-methylphenyl)acetamide;prop-2-enyl 2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]acetate
• SMILES: C=CCOC(=O)C[C@]1(CC)CCCN2CCc3c([nH]c4ccccc34)[C@@H]21.CCCCNC(=O)C[C@]1(CC)CCCN2CCc3c([nH]c4ccccc34)[C@@H]21.CC[C@@]1(CC(=O)Nc2cc(C)cc(OC)c2)CCCN2CCc3c([nH]c4ccccc34)[C@@H]21.CC[C@@]1(CC(=O)Nc2ccccc2C)CCCN2CCc3c([nH]c4ccccc34)[C@@H]21.CC[C@@]1(CC(=O)OCc2ccccc2)CCCN2CCc3c([nH]c4ccccc34)[C@@H]21
• InChI: InChI=1S/C27H33N3O2.C26H31N3O.C26H30N2O2.C23H33N3O.C22H28N2O2/c1-4-27(17-24(31)28-19-14-18(2)15-20(16-19)32-3)11-7-12-30-13-10-22-21-8-5-6-9-23(21)29-25(22)26(27)30;1-3-26(17-23(30)27-21-11-6-4-9-18(21)2)14-8-15-29-16-13-20-19-10-5-7-12-22(19)28-24(20)25(26)29;1-2-26(17-23(29)30-18-19-9-4-3-5-10-19)14-8-15-28-16-13-21-20-11-6-7-12-22(20)27-24(21)25(26)28;1-3-5-13-24-20(27)16-23(4-2)12-8-14-26-15-11-18-17-9-6-7-10-19(17)25-21(18)22(23)26;1-3-14-26-19(25)15-22(4-2)11-7-12-24-13-10-17-16-8-5-6-9-18(16)23-20(17)21(22)24/h5-6,8-9,14-16,26,29H,4,7,10-13,17H2,1-3H3,(H,28,31);4-7,9-12,25,28H,3,8,13-17H2,1-2H3,(H,27,30);3-7,9-12,25,27H,2,8,13-18H2,1H3;6-7,9-10,22,25H,3-5,8,11-16H2,1-2H3,(H,24,27);3,5-6,8-9,21,23H,1,4,7,10-15H2,2H3/t26-,27+;2*25-,26+;22-,23+;21-,22+/m11111/s1
• InChIKey: BMWSLXMNQJGONX-XGJMCVAISA-N
• XLogP: 25.53
• TPSA: 244.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1955.69
LogP ≤ 5	25.53
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]acetate;2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-butylacetamide;2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-(3-methoxy-5-methylphenyl)acetamide;2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-(2-methylphenyl)acetamide;prop-2-enyl 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 benzyl 2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]acetate;2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-butylacetamide;2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-(3-methoxy-5-methylphenyl)acetamide;2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-(2-methylphenyl)acetamide;prop-2-enyl 2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]acetate (CID 157398703) is benzyl 2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]acetate;2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-butylacetamide;2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-(3-methoxy-5-methylphenyl)acetamide;2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-(2-methylphenyl)acetamide;prop-2-enyl 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 benzyl 2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]acetate;2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-butylacetamide;2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-(3-methoxy-5-methylphenyl)acetamide;2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-(2-methylphenyl)acetamide;prop-2-enyl 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 benzyl 2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]acetate;2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-butylacetamide;2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-(3-methoxy-5-methylphenyl)acetamide;2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-(2-methylphenyl)acetamide;prop-2-enyl 2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]acetate is C=CCOC(=O)C[C@]1(CC)CCCN2CCc3c([nH]c4ccccc34)[C@@H]21.CCCCNC(=O)C[C@]1(CC)CCCN2CCc3c([nH]c4ccccc34)[C@@H]21.CC[C@@]1(CC(=O)Nc2cc(C)cc(OC)c2)CCCN2CCc3c([nH]c4ccccc34)[C@@H]21.CC[C@@]1(CC(=O)Nc2ccccc2C)CCCN2CCc3c([nH]c4ccccc34)[C@@H]21.CC[C@@]1(CC(=O)OCc2ccccc2)CCCN2CCc3c([nH]c4ccccc34)[C@@H]21.

What is the InChIKey of benzyl 2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]acetate;2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-butylacetamide;2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-(3-methoxy-5-methylphenyl)acetamide;2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-(2-methylphenyl)acetamide;prop-2-enyl 2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]acetate?

The InChIKey is BMWSLXMNQJGONX-XGJMCVAISA-N. The full InChI is InChI=1S/C27H33N3O2.C26H31N3O.C26H30N2O2.C23H33N3O.C22H28N2O2/c1-4-27(17-24(31)28-19-14-18(2)15-20(16-19)32-3)11-7-12-30-13-10-22-21-8-5-6-9-23(21)29-25(22)26(27)30;1-3-26(17-23(30)27-21-11-6-4-9-18(21)2)14-8-15-29-16-13-20-19-10-5-7-12-22(19)28-24(20)25(26)29;1-2-26(17-23(29)30-18-19-9-4-3-5-10-19)14-8-15-28-16-13-21-20-11-6-7-12-22(20)27-24(21)25(26)28;1-3-5-13-24-20(27)16-23(4-2)12-8-14-26-15-11-18-17-9-6-7-10-19(17)25-21(18)22(23)26;1-3-14-26-19(25)15-22(4-2)11-7-12-24-13-10-17-16-8-5-6-9-18(16)23-20(17)21(22)24/h5-6,8-9,14-16,26,29H,4,7,10-13,17H2,1-3H3,(H,28,31);4-7,9-12,25,28H,3,8,13-17H2,1-2H3,(H,27,30);3-7,9-12,25,27H,2,8,13-18H2,1H3;6-7,9-10,22,25H,3-5,8,11-16H2,1-2H3,(H,24,27);3,5-6,8-9,21,23H,1,4,7,10-15H2,2H3/t26-,27+;2*25-,26+;22-,23+;21-,22+/m11111/s1.

What are the key properties of benzyl 2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]acetate;2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-butylacetamide;2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-(3-methoxy-5-methylphenyl)acetamide;2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-(2-methylphenyl)acetamide;prop-2-enyl 2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]acetate?

benzyl 2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]acetate;2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-butylacetamide;2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-(3-methoxy-5-methylphenyl)acetamide;2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-(2-methylphenyl)acetamide;prop-2-enyl 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 1955.69 g/mol, XLogP of 25.53, 25 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]acetate;2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-butylacetamide;2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-(3-methoxy-5-methylphenyl)acetamide;2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-(2-methylphenyl)acetamide;prop-2-enyl 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 157398703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).