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

C38H33N3O5 — CID 4979350

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

1'-(4-nitrobenzoyl)-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 4979350) has the molecular formula C38H33N3O5 and a molecular weight of 611.70 g/mol. Its IUPAC name is 1'-(4-nitrobenzoyl)-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: 1'-(4-nitrobenzoyl)-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 4979350
• Molecular Formula: C38H33N3O5
• Molecular Weight: 611.70 g/mol
• Exact Mass: 611.24
• IUPAC Name: 1'-(4-nitrobenzoyl)-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: CCCCCc1ccc(C(=O)C2C(C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=CC3C23C(=O)Nc2ccccc23)cc1
• InChI: InChI=1S/C38H33N3O5/c1-2-3-4-9-24-14-16-26(17-15-24)35(42)33-34(36(43)27-18-21-28(22-19-27)41(45)46)40-31-13-8-5-10-25(31)20-23-32(40)38(33)29-11-6-7-12-30(29)39-37(38)44/h5-8,10-23,32-34H,2-4,9H2,1H3,(H,39,44)
• InChIKey: ICZJZIATRJSWEA-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 109.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.70
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1'-(4-nitrobenzoyl)-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The IUPAC name of 1'-(4-nitrobenzoyl)-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 4979350) is 1'-(4-nitrobenzoyl)-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

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

The canonical SMILES for 1'-(4-nitrobenzoyl)-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is CCCCCc1ccc(C(=O)C2C(C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=CC3C23C(=O)Nc2ccccc23)cc1.

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

The InChIKey is ICZJZIATRJSWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33N3O5/c1-2-3-4-9-24-14-16-26(17-15-24)35(42)33-34(36(43)27-18-21-28(22-19-27)41(45)46)40-31-13-8-5-10-25(31)20-23-32(40)38(33)29-11-6-7-12-30(29)39-37(38)44/h5-8,10-23,32-34H,2-4,9H2,1H3,(H,39,44).

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

1'-(4-nitrobenzoyl)-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 611.70 g/mol, XLogP of 7.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(4-nitrobenzoyl)-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 4979350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).