(1'R,2'S,3R,3'aS)-5',7'-dimethyl-1'-(4-methylbenzoyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C39H36N2O3 — CID 100877976

About (1'R,2'S,3R,3'aS)-5',7'-dimethyl-1'-(4-methylbenzoyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'R,2'S,3R,3'aS)-5',7'-dimethyl-1'-(4-methylbenzoyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 100877976) has the molecular formula C39H36N2O3 and a molecular weight of 580.73 g/mol. Its IUPAC name is (1'R,2'S,3R,3'aS)-5',7'-dimethyl-1'-(4-methylbenzoyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: (1'R,2'S,3R,3'aS)-5',7'-dimethyl-1'-(4-methylbenzoyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 100877976
• Molecular Formula: C39H36N2O3
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.27
• IUPAC Name: (1'R,2'S,3R,3'aS)-5',7'-dimethyl-1'-(4-methylbenzoyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: CCCc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(C)cc3)N3c4ccc(C)cc4C(C)=C[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1
• InChI: InChI=1S/C39H36N2O3/c1-5-8-26-14-18-27(19-15-26)36(42)34-35(37(43)28-16-11-23(2)12-17-28)41-32-20-13-24(3)21-29(32)25(4)22-33(41)39(34)30-9-6-7-10-31(30)40-38(39)44/h6-7,9-22,33-35H,5,8H2,1-4H3,(H,40,44)/t33-,34-,35+,39+/m0/s1
• InChIKey: RDTKWHJDEOVLTE-ITHGDKCPSA-N
• XLogP: 7.50
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1'R,2'S,3R,3'aS)-5',7'-dimethyl-1'-(4-methylbenzoyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The IUPAC name of (1'R,2'S,3R,3'aS)-5',7'-dimethyl-1'-(4-methylbenzoyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 100877976) is (1'R,2'S,3R,3'aS)-5',7'-dimethyl-1'-(4-methylbenzoyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

What is the SMILES notation for (1'R,2'S,3R,3'aS)-5',7'-dimethyl-1'-(4-methylbenzoyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The canonical SMILES for (1'R,2'S,3R,3'aS)-5',7'-dimethyl-1'-(4-methylbenzoyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is CCCc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(C)cc3)N3c4ccc(C)cc4C(C)=C[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1.

What is the InChIKey of (1'R,2'S,3R,3'aS)-5',7'-dimethyl-1'-(4-methylbenzoyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is RDTKWHJDEOVLTE-ITHGDKCPSA-N. The full InChI is InChI=1S/C39H36N2O3/c1-5-8-26-14-18-27(19-15-26)36(42)34-35(37(43)28-16-11-23(2)12-17-28)41-32-20-13-24(3)21-29(32)25(4)22-33(41)39(34)30-9-6-7-10-31(30)40-38(39)44/h6-7,9-22,33-35H,5,8H2,1-4H3,(H,40,44)/t33-,34-,35+,39+/m0/s1.

What are the key properties of (1'R,2'S,3R,3'aS)-5',7'-dimethyl-1'-(4-methylbenzoyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

(1'R,2'S,3R,3'aS)-5',7'-dimethyl-1'-(4-methylbenzoyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 580.73 g/mol, XLogP of 7.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,2'S,3R,3'aS)-5',7'-dimethyl-1'-(4-methylbenzoyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 100877976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).