3-(4-ethylbenzoyl)-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile

C29H23N3O — CID 3310136

About 3-(4-ethylbenzoyl)-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile

3-(4-ethylbenzoyl)-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile (PubChem CID 3310136) has the molecular formula C29H23N3O and a molecular weight of 429.52 g/mol. Its IUPAC name is 3-(4-ethylbenzoyl)-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile.

Molecular Properties

• Compound Name: 3-(4-ethylbenzoyl)-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
• PubChem CID: 3310136
• Molecular Formula: C29H23N3O
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.18
• IUPAC Name: 3-(4-ethylbenzoyl)-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
• SMILES: CCc1ccc(C(=O)C2C(c3ccccc3)C(C#N)(C#N)C3c4ccccc4C=CN23)cc1
• InChI: InChI=1S/C29H23N3O/c1-2-20-12-14-23(15-13-20)27(33)26-25(22-9-4-3-5-10-22)29(18-30,19-31)28-24-11-7-6-8-21(24)16-17-32(26)28/h3-17,25-26,28H,2H2,1H3
• InChIKey: RZTRFLOLDMIBQM-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 67.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylbenzoyl)-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?

The IUPAC name of 3-(4-ethylbenzoyl)-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile (CID 3310136) is 3-(4-ethylbenzoyl)-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile.

What is the SMILES notation for 3-(4-ethylbenzoyl)-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?

The canonical SMILES for 3-(4-ethylbenzoyl)-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile is CCc1ccc(C(=O)C2C(c3ccccc3)C(C#N)(C#N)C3c4ccccc4C=CN23)cc1.

What is the InChIKey of 3-(4-ethylbenzoyl)-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?

The InChIKey is RZTRFLOLDMIBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O/c1-2-20-12-14-23(15-13-20)27(33)26-25(22-9-4-3-5-10-22)29(18-30,19-31)28-24-11-7-6-8-21(24)16-17-32(26)28/h3-17,25-26,28H,2H2,1H3.

What are the key properties of 3-(4-ethylbenzoyl)-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?

3-(4-ethylbenzoyl)-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile has a molecular weight of 429.52 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-ethylbenzoyl)-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile is sourced from PubChem (CID 3310136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).