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

C34H25N3O6 — CID 124816675

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

(2'R,3S,3'S,10'bS)-3'-(2-methoxybenzoyl)-2'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 124816675) has the molecular formula C34H25N3O6 and a molecular weight of 571.59 g/mol. Its IUPAC name is (2'R,3S,3'S,10'bS)-3'-(2-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'R,3S,3'S,10'bS)-3'-(2-methoxybenzoyl)-2'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 124816675
• Molecular Formula: C34H25N3O6
• Molecular Weight: 571.59 g/mol
• Exact Mass: 571.17
• IUPAC Name: (2'R,3S,3'S,10'bS)-3'-(2-methoxybenzoyl)-2'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• SMILES: COc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=CN12
• InChI: InChI=1S/C34H25N3O6/c1-43-27-16-7-4-13-24(27)31(39)29-28(30(38)21-10-8-11-22(19-21)37(41)42)34(25-14-5-6-15-26(25)35-33(34)40)32-23-12-3-2-9-20(23)17-18-36(29)32/h2-19,28-29,32H,1H3,(H,35,40)/t28-,29+,32+,34-/m1/s1
• InChIKey: CHZRWCNJNSGYPL-IDFSYQMWSA-N
• XLogP: 5.59
• TPSA: 118.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.59
LogP ≤ 5	5.59
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'R,3S,3'S,10'bS)-3'-(2-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'R,3S,3'S,10'bS)-3'-(2-methoxybenzoyl)-2'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 124816675) is (2'R,3S,3'S,10'bS)-3'-(2-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'R,3S,3'S,10'bS)-3'-(2-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'R,3S,3'S,10'bS)-3'-(2-methoxybenzoyl)-2'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is COc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=CN12.

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

The InChIKey is CHZRWCNJNSGYPL-IDFSYQMWSA-N. The full InChI is InChI=1S/C34H25N3O6/c1-43-27-16-7-4-13-24(27)31(39)29-28(30(38)21-10-8-11-22(19-21)37(41)42)34(25-14-5-6-15-26(25)35-33(34)40)32-23-12-3-2-9-20(23)17-18-36(29)32/h2-19,28-29,32H,1H3,(H,35,40)/t28-,29+,32+,34-/m1/s1.

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

(2'R,3S,3'S,10'bS)-3'-(2-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 571.59 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3S,3'S,10'bS)-3'-(2-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 124816675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).