2-[(3-benzoyl-2-thiophen-2-yl-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinolin-1-yl)-cyclopropylmethylidene]propanedinitrile

C30H23N3OS — CID 3580477

About 2-[(3-benzoyl-2-thiophen-2-yl-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinolin-1-yl)-cyclopropylmethylidene]propanedinitrile

2-[(3-benzoyl-2-thiophen-2-yl-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinolin-1-yl)-cyclopropylmethylidene]propanedinitrile (PubChem CID 3580477) has the molecular formula C30H23N3OS and a molecular weight of 473.60 g/mol. Its IUPAC name is 2-[(3-benzoyl-2-thiophen-2-yl-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinolin-1-yl)-cyclopropylmethylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(3-benzoyl-2-thiophen-2-yl-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinolin-1-yl)-cyclopropylmethylidene]propanedinitrile
• PubChem CID: 3580477
• Molecular Formula: C30H23N3OS
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.16
• IUPAC Name: 2-[(3-benzoyl-2-thiophen-2-yl-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinolin-1-yl)-cyclopropylmethylidene]propanedinitrile
• SMILES: N#CC(C#N)=C(C1CC1)C1C(c2cccs2)C(C(=O)c2ccccc2)N2C=Cc3ccccc3C12
• InChI: InChI=1S/C30H23N3OS/c31-17-22(18-32)25(20-12-13-20)27-26(24-11-6-16-35-24)29(30(34)21-8-2-1-3-9-21)33-15-14-19-7-4-5-10-23(19)28(27)33/h1-11,14-16,20,26-29H,12-13H2
• InChIKey: HWMVESIAOKAKQT-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 67.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzoyl-2-thiophen-2-yl-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinolin-1-yl)-cyclopropylmethylidene]propanedinitrile?

The IUPAC name of 2-[(3-benzoyl-2-thiophen-2-yl-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinolin-1-yl)-cyclopropylmethylidene]propanedinitrile (CID 3580477) is 2-[(3-benzoyl-2-thiophen-2-yl-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinolin-1-yl)-cyclopropylmethylidene]propanedinitrile.

What is the SMILES notation for 2-[(3-benzoyl-2-thiophen-2-yl-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinolin-1-yl)-cyclopropylmethylidene]propanedinitrile?

The canonical SMILES for 2-[(3-benzoyl-2-thiophen-2-yl-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinolin-1-yl)-cyclopropylmethylidene]propanedinitrile is N#CC(C#N)=C(C1CC1)C1C(c2cccs2)C(C(=O)c2ccccc2)N2C=Cc3ccccc3C12.

What is the InChIKey of 2-[(3-benzoyl-2-thiophen-2-yl-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinolin-1-yl)-cyclopropylmethylidene]propanedinitrile?

The InChIKey is HWMVESIAOKAKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3OS/c31-17-22(18-32)25(20-12-13-20)27-26(24-11-6-16-35-24)29(30(34)21-8-2-1-3-9-21)33-15-14-19-7-4-5-10-23(19)28(27)33/h1-11,14-16,20,26-29H,12-13H2.

What are the key properties of 2-[(3-benzoyl-2-thiophen-2-yl-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinolin-1-yl)-cyclopropylmethylidene]propanedinitrile?

2-[(3-benzoyl-2-thiophen-2-yl-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinolin-1-yl)-cyclopropylmethylidene]propanedinitrile has a molecular weight of 473.60 g/mol, XLogP of 6.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-benzoyl-2-thiophen-2-yl-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinolin-1-yl)-cyclopropylmethylidene]propanedinitrile is sourced from PubChem (CID 3580477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).