methyl (2S,4S,6S,12bR)-2-(2-acetamidoethylamino)-4-(4-chloro-3-fluorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate

C27H30ClFN4O3 — CID 28991359

About methyl (2S,4S,6S,12bR)-2-(2-acetamidoethylamino)-4-(4-chloro-3-fluorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate

methyl (2S,4S,6S,12bR)-2-(2-acetamidoethylamino)-4-(4-chloro-3-fluorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate (PubChem CID 28991359) has the molecular formula C27H30ClFN4O3 and a molecular weight of 513.01 g/mol. Its IUPAC name is methyl (2S,4S,6S,12bR)-2-(2-acetamidoethylamino)-4-(4-chloro-3-fluorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4S,6S,12bR)-2-(2-acetamidoethylamino)-4-(4-chloro-3-fluorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
• PubChem CID: 28991359
• Molecular Formula: C27H30ClFN4O3
• Molecular Weight: 513.01 g/mol
• Exact Mass: 512.20
• IUPAC Name: methyl (2S,4S,6S,12bR)-2-(2-acetamidoethylamino)-4-(4-chloro-3-fluorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
• SMILES: COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@@H](NCCNC(C)=O)C[C@@H](c3ccc(Cl)c(F)c3)N21
• InChI: InChI=1S/C27H30ClFN4O3/c1-15(34)30-9-10-31-17-12-23(16-7-8-20(28)21(29)11-16)33-24(13-17)26-19(14-25(33)27(35)36-2)18-5-3-4-6-22(18)32-26/h3-8,11,17,23-25,31-32H,9-10,12-14H2,1-2H3,(H,30,34)/t17-,23-,24+,25-/m0/s1
• InChIKey: MPBFTLFYALZAGI-FHTWRSQISA-N
• XLogP: 4.03
• TPSA: 86.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.01
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,6S,12bR)-2-(2-acetamidoethylamino)-4-(4-chloro-3-fluorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?

The IUPAC name of methyl (2S,4S,6S,12bR)-2-(2-acetamidoethylamino)-4-(4-chloro-3-fluorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate (CID 28991359) is methyl (2S,4S,6S,12bR)-2-(2-acetamidoethylamino)-4-(4-chloro-3-fluorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate.

What is the SMILES notation for methyl (2S,4S,6S,12bR)-2-(2-acetamidoethylamino)-4-(4-chloro-3-fluorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?

The canonical SMILES for methyl (2S,4S,6S,12bR)-2-(2-acetamidoethylamino)-4-(4-chloro-3-fluorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate is COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@@H](NCCNC(C)=O)C[C@@H](c3ccc(Cl)c(F)c3)N21.

What is the InChIKey of methyl (2S,4S,6S,12bR)-2-(2-acetamidoethylamino)-4-(4-chloro-3-fluorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?

The InChIKey is MPBFTLFYALZAGI-FHTWRSQISA-N. The full InChI is InChI=1S/C27H30ClFN4O3/c1-15(34)30-9-10-31-17-12-23(16-7-8-20(28)21(29)11-16)33-24(13-17)26-19(14-25(33)27(35)36-2)18-5-3-4-6-22(18)32-26/h3-8,11,17,23-25,31-32H,9-10,12-14H2,1-2H3,(H,30,34)/t17-,23-,24+,25-/m0/s1.

What are the key properties of methyl (2S,4S,6S,12bR)-2-(2-acetamidoethylamino)-4-(4-chloro-3-fluorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?

methyl (2S,4S,6S,12bR)-2-(2-acetamidoethylamino)-4-(4-chloro-3-fluorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate has a molecular weight of 513.01 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4S,6S,12bR)-2-(2-acetamidoethylamino)-4-(4-chloro-3-fluorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate is sourced from PubChem (CID 28991359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).