(2'S,3S,3'R,10'bS)-2'-(2,5-dimethoxybenzoyl)-3'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one

C35H27N3O7 — CID 124798684

About (2'S,3S,3'R,10'bS)-2'-(2,5-dimethoxybenzoyl)-3'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one

(2'S,3S,3'R,10'bS)-2'-(2,5-dimethoxybenzoyl)-3'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 124798684) has the molecular formula C35H27N3O7 and a molecular weight of 601.62 g/mol. Its IUPAC name is (2'S,3S,3'R,10'bS)-2'-(2,5-dimethoxybenzoyl)-3'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

Molecular Properties

• Compound Name: (2'S,3S,3'R,10'bS)-2'-(2,5-dimethoxybenzoyl)-3'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 124798684
• Molecular Formula: C35H27N3O7
• Molecular Weight: 601.62 g/mol
• Exact Mass: 601.18
• IUPAC Name: (2'S,3S,3'R,10'bS)-2'-(2,5-dimethoxybenzoyl)-3'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• SMILES: COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)N3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1
• InChI: InChI=1S/C35H27N3O7/c1-44-23-14-15-28(45-2)25(19-23)32(40)29-30(31(39)21-9-7-10-22(18-21)38(42)43)37-17-16-20-8-3-4-11-24(20)33(37)35(29)26-12-5-6-13-27(26)36-34(35)41/h3-19,29-30,33H,1-2H3,(H,36,41)/t29-,30+,33-,35+/m0/s1
• InChIKey: MADWQJQPOQQSHX-NLCLVCPQSA-N
• XLogP: 5.59
• TPSA: 128.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.62
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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,3S,3'R,10'bS)-2'-(2,5-dimethoxybenzoyl)-3'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The IUPAC name of (2'S,3S,3'R,10'bS)-2'-(2,5-dimethoxybenzoyl)-3'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 124798684) is (2'S,3S,3'R,10'bS)-2'-(2,5-dimethoxybenzoyl)-3'-(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,3S,3'R,10'bS)-2'-(2,5-dimethoxybenzoyl)-3'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The canonical SMILES for (2'S,3S,3'R,10'bS)-2'-(2,5-dimethoxybenzoyl)-3'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)N3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1.

What is the InChIKey of (2'S,3S,3'R,10'bS)-2'-(2,5-dimethoxybenzoyl)-3'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The InChIKey is MADWQJQPOQQSHX-NLCLVCPQSA-N. The full InChI is InChI=1S/C35H27N3O7/c1-44-23-14-15-28(45-2)25(19-23)32(40)29-30(31(39)21-9-7-10-22(18-21)38(42)43)37-17-16-20-8-3-4-11-24(20)33(37)35(29)26-12-5-6-13-27(26)36-34(35)41/h3-19,29-30,33H,1-2H3,(H,36,41)/t29-,30+,33-,35+/m0/s1.

What are the key properties of (2'S,3S,3'R,10'bS)-2'-(2,5-dimethoxybenzoyl)-3'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

(2'S,3S,3'R,10'bS)-2'-(2,5-dimethoxybenzoyl)-3'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 601.62 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,3S,3'R,10'bS)-2'-(2,5-dimethoxybenzoyl)-3'-(3-nitrobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 124798684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).