(1'R,2'S,3S,3'aS)-1'-benzoyl-2'-(3-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C36H30N2O4 — CID 6555965

About (1'R,2'S,3S,3'aS)-1'-benzoyl-2'-(3-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'R,2'S,3S,3'aS)-1'-benzoyl-2'-(3-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 6555965) has the molecular formula C36H30N2O4 and a molecular weight of 554.65 g/mol. Its IUPAC name is (1'R,2'S,3S,3'aS)-1'-benzoyl-2'-(3-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: (1'R,2'S,3S,3'aS)-1'-benzoyl-2'-(3-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 6555965
• Molecular Formula: C36H30N2O4
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.22
• IUPAC Name: (1'R,2'S,3S,3'aS)-1'-benzoyl-2'-(3-methoxybenzoyl)-5',7'-dimethylspiro[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)c3ccccc3)N3c4ccc(C)cc4C(C)=C[C@H]3[C@]23C(=O)Nc2ccccc23)c1
• InChI: InChI=1S/C36H30N2O4/c1-21-16-17-29-26(18-21)22(2)19-30-36(27-14-7-8-15-28(27)37-35(36)41)31(33(39)24-12-9-13-25(20-24)42-3)32(38(29)30)34(40)23-10-5-4-6-11-23/h4-20,30-32H,1-3H3,(H,37,41)/t30-,31-,32+,36-/m0/s1
• InChIKey: HYJFNQZOYUKNBF-GSFCIGPDSA-N
• XLogP: 6.25
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1'R,2'S,3S,3'aS)-1'-benzoyl-2'-(3-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The IUPAC name of (1'R,2'S,3S,3'aS)-1'-benzoyl-2'-(3-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 6555965) is (1'R,2'S,3S,3'aS)-1'-benzoyl-2'-(3-methoxybenzoyl)-5',7'-dimethylspiro[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,3S,3'aS)-1'-benzoyl-2'-(3-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The canonical SMILES for (1'R,2'S,3S,3'aS)-1'-benzoyl-2'-(3-methoxybenzoyl)-5',7'-dimethylspiro[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)c3ccccc3)N3c4ccc(C)cc4C(C)=C[C@H]3[C@]23C(=O)Nc2ccccc23)c1.

What is the InChIKey of (1'R,2'S,3S,3'aS)-1'-benzoyl-2'-(3-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is HYJFNQZOYUKNBF-GSFCIGPDSA-N. The full InChI is InChI=1S/C36H30N2O4/c1-21-16-17-29-26(18-21)22(2)19-30-36(27-14-7-8-15-28(27)37-35(36)41)31(33(39)24-12-9-13-25(20-24)42-3)32(38(29)30)34(40)23-10-5-4-6-11-23/h4-20,30-32H,1-3H3,(H,37,41)/t30-,31-,32+,36-/m0/s1.

What are the key properties of (1'R,2'S,3S,3'aS)-1'-benzoyl-2'-(3-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

(1'R,2'S,3S,3'aS)-1'-benzoyl-2'-(3-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 554.65 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,2'S,3S,3'aS)-1'-benzoyl-2'-(3-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 6555965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).