(1'S,2'R,3S,3'aR)-2'-benzoyl-1'-(2,2-dimethylpropanoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C31H28N2O3 — CID 124825268

About (1'S,2'R,3S,3'aR)-2'-benzoyl-1'-(2,2-dimethylpropanoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'S,2'R,3S,3'aR)-2'-benzoyl-1'-(2,2-dimethylpropanoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 124825268) has the molecular formula C31H28N2O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is (1'S,2'R,3S,3'aR)-2'-benzoyl-1'-(2,2-dimethylpropanoyl)spiro[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'aR)-2'-benzoyl-1'-(2,2-dimethylpropanoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 124825268
• Molecular Formula: C31H28N2O3
• Molecular Weight: 476.58 g/mol
• Exact Mass: 476.21
• IUPAC Name: (1'S,2'R,3S,3'aR)-2'-benzoyl-1'-(2,2-dimethylpropanoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: CC(C)(C)C(=O)[C@@H]1[C@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12
• InChI: InChI=1S/C31H28N2O3/c1-30(2,3)28(35)26-25(27(34)20-12-5-4-6-13-20)31(21-14-8-9-15-22(21)32-29(31)36)24-18-17-19-11-7-10-16-23(19)33(24)26/h4-18,24-26H,1-3H3,(H,32,36)/t24-,25-,26+,31+/m1/s1
• InChIKey: LVLYEPAAFQPDFO-PCEYSVKOSA-N
• XLogP: 5.28
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.58
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,3S,3'aR)-2'-benzoyl-1'-(2,2-dimethylpropanoyl)spiro[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'aR)-2'-benzoyl-1'-(2,2-dimethylpropanoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 124825268) is (1'S,2'R,3S,3'aR)-2'-benzoyl-1'-(2,2-dimethylpropanoyl)spiro[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'aR)-2'-benzoyl-1'-(2,2-dimethylpropanoyl)spiro[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'aR)-2'-benzoyl-1'-(2,2-dimethylpropanoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is CC(C)(C)C(=O)[C@@H]1[C@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12.

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

The InChIKey is LVLYEPAAFQPDFO-PCEYSVKOSA-N. The full InChI is InChI=1S/C31H28N2O3/c1-30(2,3)28(35)26-25(27(34)20-12-5-4-6-13-20)31(21-14-8-9-15-22(21)32-29(31)36)24-18-17-19-11-7-10-16-23(19)33(24)26/h4-18,24-26H,1-3H3,(H,32,36)/t24-,25-,26+,31+/m1/s1.

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

(1'S,2'R,3S,3'aR)-2'-benzoyl-1'-(2,2-dimethylpropanoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 476.58 g/mol, XLogP of 5.28, 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,3S,3'aR)-2'-benzoyl-1'-(2,2-dimethylpropanoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 124825268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).