(1'R,2'S,3S,3'aR)-2'-(3,4-dimethoxybenzoyl)-1'-(2,2-dimethylpropanoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C34H34N2O5 — CID 98379764

About (1'R,2'S,3S,3'aR)-2'-(3,4-dimethoxybenzoyl)-1'-(2,2-dimethylpropanoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'R,2'S,3S,3'aR)-2'-(3,4-dimethoxybenzoyl)-1'-(2,2-dimethylpropanoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 98379764) has the molecular formula C34H34N2O5 and a molecular weight of 550.66 g/mol. Its IUPAC name is (1'R,2'S,3S,3'aR)-2'-(3,4-dimethoxybenzoyl)-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'R,2'S,3S,3'aR)-2'-(3,4-dimethoxybenzoyl)-1'-(2,2-dimethylpropanoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 98379764
• Molecular Formula: C34H34N2O5
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.25
• IUPAC Name: (1'R,2'S,3S,3'aR)-2'-(3,4-dimethoxybenzoyl)-1'-(2,2-dimethylpropanoyl)-5'-methylspiro[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)N3c4ccccc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1OC
• InChI: InChI=1S/C34H34N2O5/c1-19-17-27-34(22-12-8-9-13-23(22)35-32(34)39)28(30(37)20-15-16-25(40-5)26(18-20)41-6)29(31(38)33(2,3)4)36(27)24-14-10-7-11-21(19)24/h7-18,27-29H,1-6H3,(H,35,39)/t27-,28+,29-,34+/m1/s1
• InChIKey: CZOZDEUWDAJUED-UNMGZEBXSA-N
• XLogP: 5.68
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1'R,2'S,3S,3'aR)-2'-(3,4-dimethoxybenzoyl)-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'R,2'S,3S,3'aR)-2'-(3,4-dimethoxybenzoyl)-1'-(2,2-dimethylpropanoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 98379764) is (1'R,2'S,3S,3'aR)-2'-(3,4-dimethoxybenzoyl)-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'R,2'S,3S,3'aR)-2'-(3,4-dimethoxybenzoyl)-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'R,2'S,3S,3'aR)-2'-(3,4-dimethoxybenzoyl)-1'-(2,2-dimethylpropanoyl)-5'-methylspiro[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)N3c4ccccc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1OC.

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

The InChIKey is CZOZDEUWDAJUED-UNMGZEBXSA-N. The full InChI is InChI=1S/C34H34N2O5/c1-19-17-27-34(22-12-8-9-13-23(22)35-32(34)39)28(30(37)20-15-16-25(40-5)26(18-20)41-6)29(31(38)33(2,3)4)36(27)24-14-10-7-11-21(19)24/h7-18,27-29H,1-6H3,(H,35,39)/t27-,28+,29-,34+/m1/s1.

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

(1'R,2'S,3S,3'aR)-2'-(3,4-dimethoxybenzoyl)-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 550.66 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,2'S,3S,3'aR)-2'-(3,4-dimethoxybenzoyl)-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 98379764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).