1-(2,2-dimethylpropanoyloxy)ethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate

C28H36BrN3O5 — CID 169001469

About 1-(2,2-dimethylpropanoyloxy)ethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate

1-(2,2-dimethylpropanoyloxy)ethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate (PubChem CID 169001469) has the molecular formula C28H36BrN3O5 and a molecular weight of 574.52 g/mol. Its IUPAC name is 1-(2,2-dimethylpropanoyloxy)ethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: 1-(2,2-dimethylpropanoyloxy)ethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate
• PubChem CID: 169001469
• Molecular Formula: C28H36BrN3O5
• Molecular Weight: 574.52 g/mol
• Exact Mass: 573.18
• IUPAC Name: 1-(2,2-dimethylpropanoyloxy)ethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate
• SMILES: CCN(CC)C(=O)[C@@H]1C=C2c3cccc4c3c(c(Br)n4C(=O)OC(C)OC(=O)C(C)(C)C)C[C@H]2N(C)C1
• InChI: InChI=1S/C28H36BrN3O5/c1-8-31(9-2)25(33)17-13-19-18-11-10-12-21-23(18)20(14-22(19)30(7)15-17)24(29)32(21)27(35)37-16(3)36-26(34)28(4,5)6/h10-13,16-17,22H,8-9,14-15H2,1-7H3/t16?,17-,22-/m1/s1
• InChIKey: HDDYQILWHXQXSV-UVMRWNARSA-N
• XLogP: 5.06
• TPSA: 81.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.52
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropanoyloxy)ethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate?

The IUPAC name of 1-(2,2-dimethylpropanoyloxy)ethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate (CID 169001469) is 1-(2,2-dimethylpropanoyloxy)ethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate.

What is the SMILES notation for 1-(2,2-dimethylpropanoyloxy)ethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate?

The canonical SMILES for 1-(2,2-dimethylpropanoyloxy)ethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate is CCN(CC)C(=O)[C@@H]1C=C2c3cccc4c3c(c(Br)n4C(=O)OC(C)OC(=O)C(C)(C)C)C[C@H]2N(C)C1.

What is the InChIKey of 1-(2,2-dimethylpropanoyloxy)ethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate?

The InChIKey is HDDYQILWHXQXSV-UVMRWNARSA-N. The full InChI is InChI=1S/C28H36BrN3O5/c1-8-31(9-2)25(33)17-13-19-18-11-10-12-21-23(18)20(14-22(19)30(7)15-17)24(29)32(21)27(35)37-16(3)36-26(34)28(4,5)6/h10-13,16-17,22H,8-9,14-15H2,1-7H3/t16?,17-,22-/m1/s1.

What are the key properties of 1-(2,2-dimethylpropanoyloxy)ethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate?

1-(2,2-dimethylpropanoyloxy)ethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate has a molecular weight of 574.52 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-dimethylpropanoyloxy)ethyl (6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate is sourced from PubChem (CID 169001469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).