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

C33H32N2O3 — CID 40906607

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

(1'S,2'R,3R,3'aS)-2'-benzoyl-1'-(2,2-dimethylpropanoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 40906607) has the molecular formula C33H32N2O3 and a molecular weight of 504.63 g/mol. Its IUPAC name is (1'S,2'R,3R,3'aS)-2'-benzoyl-1'-(2,2-dimethylpropanoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: (1'S,2'R,3R,3'aS)-2'-benzoyl-1'-(2,2-dimethylpropanoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 40906607
• Molecular Formula: C33H32N2O3
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.24
• IUPAC Name: (1'S,2'R,3R,3'aS)-2'-benzoyl-1'-(2,2-dimethylpropanoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: CC1=C[C@@H]2N(c3ccc(C)cc31)[C@H](C(=O)C(C)(C)C)[C@H](C(=O)c1ccccc1)[C@]21C(=O)Nc2ccccc21
• InChI: InChI=1S/C33H32N2O3/c1-19-15-16-25-22(17-19)20(2)18-26-33(23-13-9-10-14-24(23)34-31(33)38)27(29(36)21-11-7-6-8-12-21)28(35(25)26)30(37)32(3,4)5/h6-18,26-28H,1-5H3,(H,34,38)/t26-,27+,28-,33+/m0/s1
• InChIKey: DUEVLRKFAWQZET-UUZIFAJNSA-N
• XLogP: 5.97
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (1'S,2'R,3R,3'aS)-2'-benzoyl-1'-(2,2-dimethylpropanoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 40906607) is (1'S,2'R,3R,3'aS)-2'-benzoyl-1'-(2,2-dimethylpropanoyl)-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'S,2'R,3R,3'aS)-2'-benzoyl-1'-(2,2-dimethylpropanoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The canonical SMILES for (1'S,2'R,3R,3'aS)-2'-benzoyl-1'-(2,2-dimethylpropanoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is CC1=C[C@@H]2N(c3ccc(C)cc31)[C@H](C(=O)C(C)(C)C)[C@H](C(=O)c1ccccc1)[C@]21C(=O)Nc2ccccc21.

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

The InChIKey is DUEVLRKFAWQZET-UUZIFAJNSA-N. The full InChI is InChI=1S/C33H32N2O3/c1-19-15-16-25-22(17-19)20(2)18-26-33(23-13-9-10-14-24(23)34-31(33)38)27(29(36)21-11-7-6-8-12-21)28(35(25)26)30(37)32(3,4)5/h6-18,26-28H,1-5H3,(H,34,38)/t26-,27+,28-,33+/m0/s1.

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

(1'S,2'R,3R,3'aS)-2'-benzoyl-1'-(2,2-dimethylpropanoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 504.63 g/mol, XLogP of 5.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2'R,3R,3'aS)-2'-benzoyl-1'-(2,2-dimethylpropanoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 40906607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).