(1'S,2'R,3S,3'aS)-1'-(3-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 124774989

About (1'S,2'R,3S,3'aS)-1'-(3-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'S,2'R,3S,3'aS)-1'-(3-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 124774989) has the molecular formula C39H36N2O4 and a molecular weight of 596.73 g/mol. Its IUPAC name is (1'S,2'R,3S,3'aS)-1'-(3-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'S,2'R,3S,3'aS)-1'-(3-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: 124774989
• Molecular Formula: C39H36N2O4
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.27
• IUPAC Name: (1'S,2'R,3S,3'aS)-1'-(3-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: COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(CC(C)C)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3C=C(C)c4ccccc4N23)c1
• InChI: InChI=1S/C39H36N2O4/c1-23(2)20-25-16-18-26(19-17-25)36(42)34-35(37(43)27-10-9-11-28(22-27)45-4)41-32-15-8-5-12-29(32)24(3)21-33(41)39(34)30-13-6-7-14-31(30)40-38(39)44/h5-19,21-23,33-35H,20H2,1-4H3,(H,40,44)/t33-,34+,35-,39-/m0/s1
• InChIKey: SQNVYPDRDQGODL-GXNLXOAASA-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'S,2'R,3S,3'aS)-1'-(3-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'S,2'R,3S,3'aS)-1'-(3-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 124774989) is (1'S,2'R,3S,3'aS)-1'-(3-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'S,2'R,3S,3'aS)-1'-(3-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'S,2'R,3S,3'aS)-1'-(3-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 COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(CC(C)C)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3C=C(C)c4ccccc4N23)c1.

What is the InChIKey of (1'S,2'R,3S,3'aS)-1'-(3-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 SQNVYPDRDQGODL-GXNLXOAASA-N. The full InChI is InChI=1S/C39H36N2O4/c1-23(2)20-25-16-18-26(19-17-25)36(42)34-35(37(43)27-10-9-11-28(22-27)45-4)41-32-15-8-5-12-29(32)24(3)21-33(41)39(34)30-13-6-7-14-31(30)40-38(39)44/h5-19,21-23,33-35H,20H2,1-4H3,(H,40,44)/t33-,34+,35-,39-/m0/s1.

What are the key properties of (1'S,2'R,3S,3'aS)-1'-(3-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'S,2'R,3S,3'aS)-1'-(3-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'S,2'R,3S,3'aS)-1'-(3-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 124774989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).