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

C39H36N2O4 — CID 3295987

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

1'-(4-methoxybenzoyl)-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 3295987) has the molecular formula C39H36N2O4 and a molecular weight of 596.73 g/mol. Its IUPAC name is 1'-(4-methoxybenzoyl)-5'-methyl-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'-(4-methoxybenzoyl)-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 3295987
• Molecular Formula: C39H36N2O4
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.27
• IUPAC Name: 1'-(4-methoxybenzoyl)-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: COc1ccc(C(=O)C2C(C(=O)c3ccc(CC(C)C)cc3)C3(C(=O)Nc4ccccc43)C3C=C(C)c4ccccc4N23)cc1
• InChI: InChI=1S/C39H36N2O4/c1-23(2)21-25-13-15-26(16-14-25)36(42)34-35(37(43)27-17-19-28(45-4)20-18-27)41-32-12-8-5-9-29(32)24(3)22-33(41)39(34)30-10-6-7-11-31(30)40-38(39)44/h5-20,22-23,33-35H,21H2,1-4H3,(H,40,44)
• InChIKey: ZIZNZQBMJVLHGJ-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1'-(4-methoxybenzoyl)-5'-methyl-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'-(4-methoxybenzoyl)-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 3295987) is 1'-(4-methoxybenzoyl)-5'-methyl-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'-(4-methoxybenzoyl)-5'-methyl-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'-(4-methoxybenzoyl)-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is COc1ccc(C(=O)C2C(C(=O)c3ccc(CC(C)C)cc3)C3(C(=O)Nc4ccccc43)C3C=C(C)c4ccccc4N23)cc1.

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

The InChIKey is ZIZNZQBMJVLHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N2O4/c1-23(2)21-25-13-15-26(16-14-25)36(42)34-35(37(43)27-17-19-28(45-4)20-18-27)41-32-12-8-5-9-29(32)24(3)22-33(41)39(34)30-10-6-7-11-31(30)40-38(39)44/h5-20,22-23,33-35H,21H2,1-4H3,(H,40,44).

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

1'-(4-methoxybenzoyl)-5'-methyl-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 596.73 g/mol, XLogP of 7.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(4-methoxybenzoyl)-5'-methyl-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 3295987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).