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

C31H22N2O3S — CID 4673379

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

3'-benzoyl-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 4673379) has the molecular formula C31H22N2O3S and a molecular weight of 502.60 g/mol. Its IUPAC name is 3'-benzoyl-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

Molecular Properties

• Compound Name: 3'-benzoyl-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 4673379
• Molecular Formula: C31H22N2O3S
• Molecular Weight: 502.60 g/mol
• Exact Mass: 502.14
• IUPAC Name: 3'-benzoyl-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• SMILES: O=C(c1ccccc1)C1C(C(=O)c2cccs2)C2(C(=O)Nc3ccccc32)C2c3ccccc3C=CN12
• InChI: InChI=1S/C31H22N2O3S/c34-27(20-10-2-1-3-11-20)26-25(28(35)24-15-8-18-37-24)31(22-13-6-7-14-23(22)32-30(31)36)29-21-12-5-4-9-19(21)16-17-33(26)29/h1-18,25-26,29H,(H,32,36)
• InChIKey: IKSYKLBAKNBIQF-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.60
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3'-benzoyl-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 4673379) is 3'-benzoyl-2'-(thiophene-2-carbonyl)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'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The canonical SMILES for 3'-benzoyl-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is O=C(c1ccccc1)C1C(C(=O)c2cccs2)C2(C(=O)Nc3ccccc32)C2c3ccccc3C=CN12.

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

The InChIKey is IKSYKLBAKNBIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N2O3S/c34-27(20-10-2-1-3-11-20)26-25(28(35)24-15-8-18-37-24)31(22-13-6-7-14-23(22)32-30(31)36)29-21-12-5-4-9-19(21)16-17-33(26)29/h1-18,25-26,29H,(H,32,36).

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

3'-benzoyl-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 502.60 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-benzoyl-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 4673379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).