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

C38H33N3O5 — CID 4921530

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

5'-methyl-2'-[4-(2-methylpropyl)benzoyl]-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 4921530) has the molecular formula C38H33N3O5 and a molecular weight of 611.70 g/mol. Its IUPAC name is 5'-methyl-2'-[4-(2-methylpropyl)benzoyl]-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: 5'-methyl-2'-[4-(2-methylpropyl)benzoyl]-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 4921530
• Molecular Formula: C38H33N3O5
• Molecular Weight: 611.70 g/mol
• Exact Mass: 611.24
• IUPAC Name: 5'-methyl-2'-[4-(2-methylpropyl)benzoyl]-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)c1ccc(CC(C)C)cc1)C21C(=O)Nc2ccccc21
• InChI: InChI=1S/C38H33N3O5/c1-22(2)20-24-12-14-25(15-13-24)35(42)33-34(36(43)26-16-18-27(19-17-26)41(45)46)40-31-11-7-4-8-28(31)23(3)21-32(40)38(33)29-9-5-6-10-30(29)39-37(38)44/h4-19,21-22,32-34H,20H2,1-3H3,(H,39,44)
• InChIKey: SHEJUFCNSNOQPC-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 109.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.70
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 5'-methyl-2'-[4-(2-methylpropyl)benzoyl]-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 4921530) is 5'-methyl-2'-[4-(2-methylpropyl)benzoyl]-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 5'-methyl-2'-[4-(2-methylpropyl)benzoyl]-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The canonical SMILES for 5'-methyl-2'-[4-(2-methylpropyl)benzoyl]-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)c1ccc(CC(C)C)cc1)C21C(=O)Nc2ccccc21.

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

The InChIKey is SHEJUFCNSNOQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33N3O5/c1-22(2)20-24-12-14-25(15-13-24)35(42)33-34(36(43)26-16-18-27(19-17-26)41(45)46)40-31-11-7-4-8-28(31)23(3)21-32(40)38(33)29-9-5-6-10-30(29)39-37(38)44/h4-19,21-22,32-34H,20H2,1-3H3,(H,39,44).

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

5'-methyl-2'-[4-(2-methylpropyl)benzoyl]-1'-(4-nitrobenzoyl)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 7.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-methyl-2'-[4-(2-methylpropyl)benzoyl]-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 4921530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).