2'-(4-bromobenzoyl)-1'-(3,4,5-trimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C36H29BrN2O6 — CID 4220895

About 2'-(4-bromobenzoyl)-1'-(3,4,5-trimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

2'-(4-bromobenzoyl)-1'-(3,4,5-trimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 4220895) has the molecular formula C36H29BrN2O6 and a molecular weight of 665.54 g/mol. Its IUPAC name is 2'-(4-bromobenzoyl)-1'-(3,4,5-trimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: 2'-(4-bromobenzoyl)-1'-(3,4,5-trimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 4220895
• Molecular Formula: C36H29BrN2O6
• Molecular Weight: 665.54 g/mol
• Exact Mass: 664.12
• IUPAC Name: 2'-(4-bromobenzoyl)-1'-(3,4,5-trimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: COc1cc(C(=O)C2C(C(=O)c3ccc(Br)cc3)C3(C(=O)Nc4ccccc43)C3C=Cc4ccccc4N23)cc(OC)c1OC
• InChI: InChI=1S/C36H29BrN2O6/c1-43-27-18-22(19-28(44-2)34(27)45-3)33(41)31-30(32(40)21-12-15-23(37)16-13-21)36(24-9-5-6-10-25(24)38-35(36)42)29-17-14-20-8-4-7-11-26(20)39(29)31/h4-19,29-31H,1-3H3,(H,38,42)
• InChIKey: KJSGXUMQDHITKX-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.54
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2'-(4-bromobenzoyl)-1'-(3,4,5-trimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The IUPAC name of 2'-(4-bromobenzoyl)-1'-(3,4,5-trimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 4220895) is 2'-(4-bromobenzoyl)-1'-(3,4,5-trimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

What is the SMILES notation for 2'-(4-bromobenzoyl)-1'-(3,4,5-trimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The canonical SMILES for 2'-(4-bromobenzoyl)-1'-(3,4,5-trimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is COc1cc(C(=O)C2C(C(=O)c3ccc(Br)cc3)C3(C(=O)Nc4ccccc43)C3C=Cc4ccccc4N23)cc(OC)c1OC.

What is the InChIKey of 2'-(4-bromobenzoyl)-1'-(3,4,5-trimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is KJSGXUMQDHITKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29BrN2O6/c1-43-27-18-22(19-28(44-2)34(27)45-3)33(41)31-30(32(40)21-12-15-23(37)16-13-21)36(24-9-5-6-10-25(24)38-35(36)42)29-17-14-20-8-4-7-11-26(20)39(29)31/h4-19,29-31H,1-3H3,(H,38,42).

What are the key properties of 2'-(4-bromobenzoyl)-1'-(3,4,5-trimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

2'-(4-bromobenzoyl)-1'-(3,4,5-trimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 665.54 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-(4-bromobenzoyl)-1'-(3,4,5-trimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 4220895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).