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

C26H29ClFN3O2 — CID 25389770

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

methyl (2S,4S,6S,12bS)-4-(4-chloro-3-fluorophenyl)-2-(propan-2-ylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate (PubChem CID 25389770) has the molecular formula C26H29ClFN3O2 and a molecular weight of 469.99 g/mol. Its IUPAC name is methyl (2S,4S,6S,12bS)-4-(4-chloro-3-fluorophenyl)-2-(propan-2-ylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4S,6S,12bS)-4-(4-chloro-3-fluorophenyl)-2-(propan-2-ylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
• PubChem CID: 25389770
• Molecular Formula: C26H29ClFN3O2
• Molecular Weight: 469.99 g/mol
• Exact Mass: 469.19
• IUPAC Name: methyl (2S,4S,6S,12bS)-4-(4-chloro-3-fluorophenyl)-2-(propan-2-ylamino)-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](NC(C)C)C[C@@H](c3ccc(Cl)c(F)c3)N12
• InChI: InChI=1S/C26H29ClFN3O2/c1-14(2)29-16-11-22(15-8-9-19(27)20(28)10-15)31-23(12-16)25-18(13-24(31)26(32)33-3)17-6-4-5-7-21(17)30-25/h4-10,14,16,22-24,29-30H,11-13H2,1-3H3/t16-,22-,23-,24-/m0/s1
• InChIKey: NNIGUVADHPPJEV-GRYKHCQJSA-N
• XLogP: 5.30
• 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	469.99
LogP ≤ 5	5.30
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 (2S,4S,6S,12bS)-4-(4-chloro-3-fluorophenyl)-2-(propan-2-ylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?

The IUPAC name of methyl (2S,4S,6S,12bS)-4-(4-chloro-3-fluorophenyl)-2-(propan-2-ylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate (CID 25389770) is methyl (2S,4S,6S,12bS)-4-(4-chloro-3-fluorophenyl)-2-(propan-2-ylamino)-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,12bS)-4-(4-chloro-3-fluorophenyl)-2-(propan-2-ylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?

The canonical SMILES for methyl (2S,4S,6S,12bS)-4-(4-chloro-3-fluorophenyl)-2-(propan-2-ylamino)-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](NC(C)C)C[C@@H](c3ccc(Cl)c(F)c3)N12.

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

The InChIKey is NNIGUVADHPPJEV-GRYKHCQJSA-N. The full InChI is InChI=1S/C26H29ClFN3O2/c1-14(2)29-16-11-22(15-8-9-19(27)20(28)10-15)31-23(12-16)25-18(13-24(31)26(32)33-3)17-6-4-5-7-21(17)30-25/h4-10,14,16,22-24,29-30H,11-13H2,1-3H3/t16-,22-,23-,24-/m0/s1.

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

methyl (2S,4S,6S,12bS)-4-(4-chloro-3-fluorophenyl)-2-(propan-2-ylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate has a molecular weight of 469.99 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4S,6S,12bS)-4-(4-chloro-3-fluorophenyl)-2-(propan-2-ylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate is sourced from PubChem (CID 25389770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).