(2'S,3R,3'R,10'bR)-3'-(3-bromo-4-methoxybenzoyl)-2'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one

C34H24BrN3O6 — CID 99670807

About (2'S,3R,3'R,10'bR)-3'-(3-bromo-4-methoxybenzoyl)-2'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one

(2'S,3R,3'R,10'bR)-3'-(3-bromo-4-methoxybenzoyl)-2'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 99670807) has the molecular formula C34H24BrN3O6 and a molecular weight of 650.49 g/mol. Its IUPAC name is (2'S,3R,3'R,10'bR)-3'-(3-bromo-4-methoxybenzoyl)-2'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

Molecular Properties

• Compound Name: (2'S,3R,3'R,10'bR)-3'-(3-bromo-4-methoxybenzoyl)-2'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 99670807
• Molecular Formula: C34H24BrN3O6
• Molecular Weight: 650.49 g/mol
• Exact Mass: 649.08
• IUPAC Name: (2'S,3R,3'R,10'bR)-3'-(3-bromo-4-methoxybenzoyl)-2'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• SMILES: COc1ccc(C(=O)[C@H]2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN23)cc1Br
• InChI: InChI=1S/C34H24BrN3O6/c1-44-27-14-13-21(18-25(27)35)31(40)29-28(30(39)20-8-6-9-22(17-20)38(42)43)34(24-11-4-5-12-26(24)36-33(34)41)32-23-10-3-2-7-19(23)15-16-37(29)32/h2-18,28-29,32H,1H3,(H,36,41)/t28-,29+,32+,34-/m0/s1
• InChIKey: KHLJOYIAPCVLOW-NIKYWZLZSA-N
• XLogP: 6.35
• TPSA: 118.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.49
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2'S,3R,3'R,10'bR)-3'-(3-bromo-4-methoxybenzoyl)-2'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The IUPAC name of (2'S,3R,3'R,10'bR)-3'-(3-bromo-4-methoxybenzoyl)-2'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 99670807) is (2'S,3R,3'R,10'bR)-3'-(3-bromo-4-methoxybenzoyl)-2'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

What is the SMILES notation for (2'S,3R,3'R,10'bR)-3'-(3-bromo-4-methoxybenzoyl)-2'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The canonical SMILES for (2'S,3R,3'R,10'bR)-3'-(3-bromo-4-methoxybenzoyl)-2'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is COc1ccc(C(=O)[C@H]2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN23)cc1Br.

What is the InChIKey of (2'S,3R,3'R,10'bR)-3'-(3-bromo-4-methoxybenzoyl)-2'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The InChIKey is KHLJOYIAPCVLOW-NIKYWZLZSA-N. The full InChI is InChI=1S/C34H24BrN3O6/c1-44-27-14-13-21(18-25(27)35)31(40)29-28(30(39)20-8-6-9-22(17-20)38(42)43)34(24-11-4-5-12-26(24)36-33(34)41)32-23-10-3-2-7-19(23)15-16-37(29)32/h2-18,28-29,32H,1H3,(H,36,41)/t28-,29+,32+,34-/m0/s1.

What are the key properties of (2'S,3R,3'R,10'bR)-3'-(3-bromo-4-methoxybenzoyl)-2'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

(2'S,3R,3'R,10'bR)-3'-(3-bromo-4-methoxybenzoyl)-2'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 650.49 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,3R,3'R,10'bR)-3'-(3-bromo-4-methoxybenzoyl)-2'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 99670807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).