3'-(3-nitrobenzoyl)-2'-(4-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one

C36H29N3O6 — CID 44666614

About 3'-(3-nitrobenzoyl)-2'-(4-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one

3'-(3-nitrobenzoyl)-2'-(4-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 44666614) has the molecular formula C36H29N3O6 and a molecular weight of 599.64 g/mol. Its IUPAC name is 3'-(3-nitrobenzoyl)-2'-(4-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

Molecular Properties

• Compound Name: 3'-(3-nitrobenzoyl)-2'-(4-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 44666614
• Molecular Formula: C36H29N3O6
• Molecular Weight: 599.64 g/mol
• Exact Mass: 599.21
• IUPAC Name: 3'-(3-nitrobenzoyl)-2'-(4-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• SMILES: CCCOc1ccc(C(=O)C2C(C(=O)c3cccc([N+](=O)[O-])c3)N3C=Cc4ccccc4C3C23C(=O)Nc2ccccc23)cc1
• InChI: InChI=1S/C36H29N3O6/c1-2-20-45-26-16-14-23(15-17-26)32(40)30-31(33(41)24-9-7-10-25(21-24)39(43)44)38-19-18-22-8-3-4-11-27(22)34(38)36(30)28-12-5-6-13-29(28)37-35(36)42/h3-19,21,30-31,34H,2,20H2,1H3,(H,37,42)
• InChIKey: RWNXCLOGXUGYJO-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 118.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.64
LogP ≤ 5	6.37
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 3'-(3-nitrobenzoyl)-2'-(4-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The IUPAC name of 3'-(3-nitrobenzoyl)-2'-(4-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 44666614) is 3'-(3-nitrobenzoyl)-2'-(4-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

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

The canonical SMILES for 3'-(3-nitrobenzoyl)-2'-(4-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is CCCOc1ccc(C(=O)C2C(C(=O)c3cccc([N+](=O)[O-])c3)N3C=Cc4ccccc4C3C23C(=O)Nc2ccccc23)cc1.

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

The InChIKey is RWNXCLOGXUGYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N3O6/c1-2-20-45-26-16-14-23(15-17-26)32(40)30-31(33(41)24-9-7-10-25(21-24)39(43)44)38-19-18-22-8-3-4-11-27(22)34(38)36(30)28-12-5-6-13-29(28)37-35(36)42/h3-19,21,30-31,34H,2,20H2,1H3,(H,37,42).

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

3'-(3-nitrobenzoyl)-2'-(4-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 599.64 g/mol, XLogP of 6.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-(3-nitrobenzoyl)-2'-(4-propoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 44666614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).