1'-(2,2-dimethylpropanoyl)-7'-methoxy-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C36H38N2O4 — CID 4872497

About 1'-(2,2-dimethylpropanoyl)-7'-methoxy-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

1'-(2,2-dimethylpropanoyl)-7'-methoxy-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 4872497) has the molecular formula C36H38N2O4 and a molecular weight of 562.71 g/mol. Its IUPAC name is 1'-(2,2-dimethylpropanoyl)-7'-methoxy-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: 1'-(2,2-dimethylpropanoyl)-7'-methoxy-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 4872497
• Molecular Formula: C36H38N2O4
• Molecular Weight: 562.71 g/mol
• Exact Mass: 562.28
• IUPAC Name: 1'-(2,2-dimethylpropanoyl)-7'-methoxy-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: COc1ccc2c(c1)C=CC1N2C(C(=O)C(C)(C)C)C(C(=O)c2ccc(CC(C)C)cc2)C12C(=O)Nc1ccccc12
• InChI: InChI=1S/C36H38N2O4/c1-21(2)19-22-11-13-23(14-12-22)32(39)30-31(33(40)35(3,4)5)38-28-17-16-25(42-6)20-24(28)15-18-29(38)36(30)26-9-7-8-10-27(26)37-34(36)41/h7-18,20-21,29-31H,19H2,1-6H3,(H,37,41)
• InChIKey: CGJABXVVKWJQAL-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.71
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1'-(2,2-dimethylpropanoyl)-7'-methoxy-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The IUPAC name of 1'-(2,2-dimethylpropanoyl)-7'-methoxy-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 4872497) is 1'-(2,2-dimethylpropanoyl)-7'-methoxy-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

What is the SMILES notation for 1'-(2,2-dimethylpropanoyl)-7'-methoxy-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The canonical SMILES for 1'-(2,2-dimethylpropanoyl)-7'-methoxy-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is COc1ccc2c(c1)C=CC1N2C(C(=O)C(C)(C)C)C(C(=O)c2ccc(CC(C)C)cc2)C12C(=O)Nc1ccccc12.

What is the InChIKey of 1'-(2,2-dimethylpropanoyl)-7'-methoxy-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is CGJABXVVKWJQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O4/c1-21(2)19-22-11-13-23(14-12-22)32(39)30-31(33(40)35(3,4)5)38-28-17-16-25(42-6)20-24(28)15-18-29(38)36(30)26-9-7-8-10-27(26)37-34(36)41/h7-18,20-21,29-31H,19H2,1-6H3,(H,37,41).

What are the key properties of 1'-(2,2-dimethylpropanoyl)-7'-methoxy-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

1'-(2,2-dimethylpropanoyl)-7'-methoxy-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 562.71 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(2,2-dimethylpropanoyl)-7'-methoxy-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 4872497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).