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

C26H27ClFN3O2 — CID 25389928

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

methyl (2R,4S,6S,12bR)-4-(4-chloro-3-fluorophenyl)-2-(cyclopropylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate (PubChem CID 25389928) has the molecular formula C26H27ClFN3O2 and a molecular weight of 467.97 g/mol. Its IUPAC name is methyl (2R,4S,6S,12bR)-4-(4-chloro-3-fluorophenyl)-2-(cyclopropylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,4S,6S,12bR)-4-(4-chloro-3-fluorophenyl)-2-(cyclopropylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
• PubChem CID: 25389928
• Molecular Formula: C26H27ClFN3O2
• Molecular Weight: 467.97 g/mol
• Exact Mass: 467.18
• IUPAC Name: methyl (2R,4S,6S,12bR)-4-(4-chloro-3-fluorophenyl)-2-(cyclopropylamino)-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](NC3CC3)C[C@@H](c3ccc(Cl)c(F)c3)N21
• InChI: InChI=1S/C26H27ClFN3O2/c1-33-26(32)24-13-18-17-4-2-3-5-21(17)30-25(18)23-12-16(29-15-7-8-15)11-22(31(23)24)14-6-9-19(27)20(28)10-14/h2-6,9-10,15-16,22-24,29-30H,7-8,11-13H2,1H3/t16-,22+,23-,24+/m1/s1
• InChIKey: RGKVJBKMLMVEPQ-YVGVGRQMSA-N
• XLogP: 5.06
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.97
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (2R,4S,6S,12bR)-4-(4-chloro-3-fluorophenyl)-2-(cyclopropylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate (CID 25389928) is methyl (2R,4S,6S,12bR)-4-(4-chloro-3-fluorophenyl)-2-(cyclopropylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate.

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

The canonical SMILES for methyl (2R,4S,6S,12bR)-4-(4-chloro-3-fluorophenyl)-2-(cyclopropylamino)-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](NC3CC3)C[C@@H](c3ccc(Cl)c(F)c3)N21.

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

The InChIKey is RGKVJBKMLMVEPQ-YVGVGRQMSA-N. The full InChI is InChI=1S/C26H27ClFN3O2/c1-33-26(32)24-13-18-17-4-2-3-5-21(17)30-25(18)23-12-16(29-15-7-8-15)11-22(31(23)24)14-6-9-19(27)20(28)10-14/h2-6,9-10,15-16,22-24,29-30H,7-8,11-13H2,1H3/t16-,22+,23-,24+/m1/s1.

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

methyl (2R,4S,6S,12bR)-4-(4-chloro-3-fluorophenyl)-2-(cyclopropylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate has a molecular weight of 467.97 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,4S,6S,12bR)-4-(4-chloro-3-fluorophenyl)-2-(cyclopropylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate is sourced from PubChem (CID 25389928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).