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

C34H32N2O5 — CID 98454615

About (1'S,2'R,3R,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-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'-(1,3-benzodioxole-5-carbonyl)-1'-(2,2-dimethylpropanoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 98454615) has the molecular formula C34H32N2O5 and a molecular weight of 548.64 g/mol. Its IUPAC name is (1'S,2'R,3R,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-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'-(1,3-benzodioxole-5-carbonyl)-1'-(2,2-dimethylpropanoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 98454615
• Molecular Formula: C34H32N2O5
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.23
• IUPAC Name: (1'S,2'R,3R,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-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)c1ccc3c(c1)OCO3)[C@]21C(=O)Nc2ccccc21
• InChI: InChI=1S/C34H32N2O5/c1-18-10-12-24-21(14-18)19(2)15-27-34(22-8-6-7-9-23(22)35-32(34)39)28(29(36(24)27)31(38)33(3,4)5)30(37)20-11-13-25-26(16-20)41-17-40-25/h6-16,27-29H,17H2,1-5H3,(H,35,39)/t27-,28+,29-,34+/m0/s1
• InChIKey: PRJYDBXFTUUXMI-HKRZWTHNSA-N
• XLogP: 5.70
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	5.70
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'-(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'-(1,3-benzodioxole-5-carbonyl)-1'-(2,2-dimethylpropanoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 98454615) is (1'S,2'R,3R,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-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'-(1,3-benzodioxole-5-carbonyl)-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'-(1,3-benzodioxole-5-carbonyl)-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)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'-(2,2-dimethylpropanoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is PRJYDBXFTUUXMI-HKRZWTHNSA-N. The full InChI is InChI=1S/C34H32N2O5/c1-18-10-12-24-21(14-18)19(2)15-27-34(22-8-6-7-9-23(22)35-32(34)39)28(29(36(24)27)31(38)33(3,4)5)30(37)20-11-13-25-26(16-20)41-17-40-25/h6-16,27-29H,17H2,1-5H3,(H,35,39)/t27-,28+,29-,34+/m0/s1.

What are the key properties of (1'S,2'R,3R,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-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'-(1,3-benzodioxole-5-carbonyl)-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 548.64 g/mol, XLogP of 5.70, 3 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'-(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 98454615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).