3'-benzoyl-2'-(2,4-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one

C35H28N2O5 — CID 44664611

About 3'-benzoyl-2'-(2,4-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one

3'-benzoyl-2'-(2,4-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 44664611) has the molecular formula C35H28N2O5 and a molecular weight of 556.62 g/mol. Its IUPAC name is 3'-benzoyl-2'-(2,4-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

Molecular Properties

• Compound Name: 3'-benzoyl-2'-(2,4-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 44664611
• Molecular Formula: C35H28N2O5
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.20
• IUPAC Name: 3'-benzoyl-2'-(2,4-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• SMILES: COc1ccc(C(=O)C2C(C(=O)c3ccccc3)N3C=Cc4ccccc4C3C23C(=O)Nc2ccccc23)c(OC)c1
• InChI: InChI=1S/C35H28N2O5/c1-41-23-16-17-25(28(20-23)42-2)32(39)29-30(31(38)22-11-4-3-5-12-22)37-19-18-21-10-6-7-13-24(21)33(37)35(29)26-14-8-9-15-27(26)36-34(35)40/h3-20,29-30,33H,1-2H3,(H,36,40)
• InChIKey: XTCJKEOGQONHSE-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3'-benzoyl-2'-(2,4-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The IUPAC name of 3'-benzoyl-2'-(2,4-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 44664611) is 3'-benzoyl-2'-(2,4-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

What is the SMILES notation for 3'-benzoyl-2'-(2,4-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The canonical SMILES for 3'-benzoyl-2'-(2,4-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is COc1ccc(C(=O)C2C(C(=O)c3ccccc3)N3C=Cc4ccccc4C3C23C(=O)Nc2ccccc23)c(OC)c1.

What is the InChIKey of 3'-benzoyl-2'-(2,4-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The InChIKey is XTCJKEOGQONHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N2O5/c1-41-23-16-17-25(28(20-23)42-2)32(39)29-30(31(38)22-11-4-3-5-12-22)37-19-18-21-10-6-7-13-24(21)33(37)35(29)26-14-8-9-15-27(26)36-34(35)40/h3-20,29-30,33H,1-2H3,(H,36,40).

What are the key properties of 3'-benzoyl-2'-(2,4-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

3'-benzoyl-2'-(2,4-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 556.62 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-benzoyl-2'-(2,4-dimethoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 44664611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).