2'-(1,3-benzodioxole-5-carbonyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C35H25N3O7 — CID 4977280

About 2'-(1,3-benzodioxole-5-carbonyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

2'-(1,3-benzodioxole-5-carbonyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 4977280) has the molecular formula C35H25N3O7 and a molecular weight of 599.60 g/mol. Its IUPAC name is 2'-(1,3-benzodioxole-5-carbonyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: 2'-(1,3-benzodioxole-5-carbonyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 4977280
• Molecular Formula: C35H25N3O7
• Molecular Weight: 599.60 g/mol
• Exact Mass: 599.17
• IUPAC Name: 2'-(1,3-benzodioxole-5-carbonyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: CC1=CC2N(c3ccccc31)C(C(=O)c1ccc([N+](=O)[O-])cc1)C(C(=O)c1ccc3c(c1)OCO3)C21C(=O)Nc2ccccc21
• InChI: InChI=1S/C35H25N3O7/c1-19-16-29-35(24-7-3-4-8-25(24)36-34(35)41)30(32(39)21-12-15-27-28(17-21)45-18-44-27)31(37(29)26-9-5-2-6-23(19)26)33(40)20-10-13-22(14-11-20)38(42)43/h2-17,29-31H,18H2,1H3,(H,36,41)
• InChIKey: XHWJKRPGZBPKRW-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 128.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.60
LogP ≤ 5	5.57
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'-(1,3-benzodioxole-5-carbonyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The IUPAC name of 2'-(1,3-benzodioxole-5-carbonyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 4977280) is 2'-(1,3-benzodioxole-5-carbonyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

What is the SMILES notation for 2'-(1,3-benzodioxole-5-carbonyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The canonical SMILES for 2'-(1,3-benzodioxole-5-carbonyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is CC1=CC2N(c3ccccc31)C(C(=O)c1ccc([N+](=O)[O-])cc1)C(C(=O)c1ccc3c(c1)OCO3)C21C(=O)Nc2ccccc21.

What is the InChIKey of 2'-(1,3-benzodioxole-5-carbonyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is XHWJKRPGZBPKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25N3O7/c1-19-16-29-35(24-7-3-4-8-25(24)36-34(35)41)30(32(39)21-12-15-27-28(17-21)45-18-44-27)31(37(29)26-9-5-2-6-23(19)26)33(40)20-10-13-22(14-11-20)38(42)43/h2-17,29-31H,18H2,1H3,(H,36,41).

What are the key properties of 2'-(1,3-benzodioxole-5-carbonyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

2'-(1,3-benzodioxole-5-carbonyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 599.60 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-(1,3-benzodioxole-5-carbonyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 4977280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).