(1'R,2'S,3S,3'aS)-1'-(2,2-dimethylpropanoyl)-2'-(4-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C34H34N2O4 — CID 124825066

About (1'R,2'S,3S,3'aS)-1'-(2,2-dimethylpropanoyl)-2'-(4-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'R,2'S,3S,3'aS)-1'-(2,2-dimethylpropanoyl)-2'-(4-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 124825066) has the molecular formula C34H34N2O4 and a molecular weight of 534.66 g/mol. Its IUPAC name is (1'R,2'S,3S,3'aS)-1'-(2,2-dimethylpropanoyl)-2'-(4-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: (1'R,2'S,3S,3'aS)-1'-(2,2-dimethylpropanoyl)-2'-(4-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 124825066
• Molecular Formula: C34H34N2O4
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.25
• IUPAC Name: (1'R,2'S,3S,3'aS)-1'-(2,2-dimethylpropanoyl)-2'-(4-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: COc1ccc(C(=O)[C@@H]2[C@H](C(=O)C(C)(C)C)N3c4ccc(C)cc4C(C)=C[C@H]3[C@]23C(=O)Nc2ccccc23)cc1
• InChI: InChI=1S/C34H34N2O4/c1-19-11-16-26-23(17-19)20(2)18-27-34(24-9-7-8-10-25(24)35-32(34)39)28(29(36(26)27)31(38)33(3,4)5)30(37)21-12-14-22(40-6)15-13-21/h7-18,27-29H,1-6H3,(H,35,39)/t27-,28-,29+,34-/m0/s1
• InChIKey: KMIKRSANLJWQSH-WKLUVDBGSA-N
• XLogP: 5.98
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1'R,2'S,3S,3'aS)-1'-(2,2-dimethylpropanoyl)-2'-(4-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The IUPAC name of (1'R,2'S,3S,3'aS)-1'-(2,2-dimethylpropanoyl)-2'-(4-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 124825066) is (1'R,2'S,3S,3'aS)-1'-(2,2-dimethylpropanoyl)-2'-(4-methoxybenzoyl)-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'R,2'S,3S,3'aS)-1'-(2,2-dimethylpropanoyl)-2'-(4-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The canonical SMILES for (1'R,2'S,3S,3'aS)-1'-(2,2-dimethylpropanoyl)-2'-(4-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is COc1ccc(C(=O)[C@@H]2[C@H](C(=O)C(C)(C)C)N3c4ccc(C)cc4C(C)=C[C@H]3[C@]23C(=O)Nc2ccccc23)cc1.

What is the InChIKey of (1'R,2'S,3S,3'aS)-1'-(2,2-dimethylpropanoyl)-2'-(4-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is KMIKRSANLJWQSH-WKLUVDBGSA-N. The full InChI is InChI=1S/C34H34N2O4/c1-19-11-16-26-23(17-19)20(2)18-27-34(24-9-7-8-10-25(24)35-32(34)39)28(29(36(26)27)31(38)33(3,4)5)30(37)21-12-14-22(40-6)15-13-21/h7-18,27-29H,1-6H3,(H,35,39)/t27-,28-,29+,34-/m0/s1.

What are the key properties of (1'R,2'S,3S,3'aS)-1'-(2,2-dimethylpropanoyl)-2'-(4-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

(1'R,2'S,3S,3'aS)-1'-(2,2-dimethylpropanoyl)-2'-(4-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 534.66 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,2'S,3S,3'aS)-1'-(2,2-dimethylpropanoyl)-2'-(4-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 124825066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).