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

C33H30N2O5 — CID 124826327

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

(1'S,2'R,3S,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-1'-(2,2-dimethylpropanoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 124826327) has the molecular formula C33H30N2O5 and a molecular weight of 534.61 g/mol. Its IUPAC name is (1'S,2'R,3S,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-1'-(2,2-dimethylpropanoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: (1'S,2'R,3S,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-1'-(2,2-dimethylpropanoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 124826327
• Molecular Formula: C33H30N2O5
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.22
• IUPAC Name: (1'S,2'R,3S,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-1'-(2,2-dimethylpropanoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)C(C)(C)C)[C@H](C(=O)c1ccc3c(c1)OCO3)[C@@]21C(=O)Nc2ccccc21
• InChI: InChI=1S/C33H30N2O5/c1-18-15-26-33(21-10-6-7-11-22(21)34-31(33)38)27(29(36)19-13-14-24-25(16-19)40-17-39-24)28(30(37)32(2,3)4)35(26)23-12-8-5-9-20(18)23/h5-16,26-28H,17H2,1-4H3,(H,34,38)/t26-,27+,28-,33-/m0/s1
• InChIKey: USPDOZISWIZQIT-YENKVUBUSA-N
• XLogP: 5.39
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (1'S,2'R,3S,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-1'-(2,2-dimethylpropanoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 124826327) is (1'S,2'R,3S,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-1'-(2,2-dimethylpropanoyl)-5'-methylspiro[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,3S,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-1'-(2,2-dimethylpropanoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The canonical SMILES for (1'S,2'R,3S,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-1'-(2,2-dimethylpropanoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is CC1=C[C@@H]2N(c3ccccc31)[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,3S,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-1'-(2,2-dimethylpropanoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is USPDOZISWIZQIT-YENKVUBUSA-N. The full InChI is InChI=1S/C33H30N2O5/c1-18-15-26-33(21-10-6-7-11-22(21)34-31(33)38)27(29(36)19-13-14-24-25(16-19)40-17-39-24)28(30(37)32(2,3)4)35(26)23-12-8-5-9-20(18)23/h5-16,26-28H,17H2,1-4H3,(H,34,38)/t26-,27+,28-,33-/m0/s1.

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

(1'S,2'R,3S,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-1'-(2,2-dimethylpropanoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 534.61 g/mol, XLogP of 5.39, 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,3S,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-1'-(2,2-dimethylpropanoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 124826327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).