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

C36H28N2O5 — CID 98454585

About (1'S,2'R,3R,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-1'-benzoyl-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'-(1,3-benzodioxole-5-carbonyl)-1'-benzoyl-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 98454585) has the molecular formula C36H28N2O5 and a molecular weight of 568.63 g/mol. Its IUPAC name is (1'S,2'R,3R,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-1'-benzoyl-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'-(1,3-benzodioxole-5-carbonyl)-1'-benzoyl-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 98454585
• Molecular Formula: C36H28N2O5
• Molecular Weight: 568.63 g/mol
• Exact Mass: 568.20
• IUPAC Name: (1'S,2'R,3R,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-1'-benzoyl-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)c1ccccc1)[C@H](C(=O)c1ccc3c(c1)OCO3)[C@]21C(=O)Nc2ccccc21
• InChI: InChI=1S/C36H28N2O5/c1-20-12-14-27-24(16-20)21(2)17-30-36(25-10-6-7-11-26(25)37-35(36)41)31(32(38(27)30)34(40)22-8-4-3-5-9-22)33(39)23-13-15-28-29(18-23)43-19-42-28/h3-18,30-32H,19H2,1-2H3,(H,37,41)/t30-,31+,32-,36+/m0/s1
• InChIKey: XCICHDJMQPMFRE-BSYZOHBLSA-N
• XLogP: 5.97
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.63
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,3R,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-1'-benzoyl-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'-(1,3-benzodioxole-5-carbonyl)-1'-benzoyl-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 98454585) is (1'S,2'R,3R,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-1'-benzoyl-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'-(1,3-benzodioxole-5-carbonyl)-1'-benzoyl-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'-(1,3-benzodioxole-5-carbonyl)-1'-benzoyl-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)c1ccccc1)[C@H](C(=O)c1ccc3c(c1)OCO3)[C@]21C(=O)Nc2ccccc21.

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

The InChIKey is XCICHDJMQPMFRE-BSYZOHBLSA-N. The full InChI is InChI=1S/C36H28N2O5/c1-20-12-14-27-24(16-20)21(2)17-30-36(25-10-6-7-11-26(25)37-35(36)41)31(32(38(27)30)34(40)22-8-4-3-5-9-22)33(39)23-13-15-28-29(18-23)43-19-42-28/h3-18,30-32H,19H2,1-2H3,(H,37,41)/t30-,31+,32-,36+/m0/s1.

What are the key properties of (1'S,2'R,3R,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-1'-benzoyl-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'-(1,3-benzodioxole-5-carbonyl)-1'-benzoyl-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 568.63 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2'R,3R,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-1'-benzoyl-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 98454585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).