1-(adamantane-1-carbonyl)-2-(2-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

C31H28IN3O — CID 5028793

About 1-(adamantane-1-carbonyl)-2-(2-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

1-(adamantane-1-carbonyl)-2-(2-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (PubChem CID 5028793) has the molecular formula C31H28IN3O and a molecular weight of 585.49 g/mol. Its IUPAC name is 1-(adamantane-1-carbonyl)-2-(2-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.

Molecular Properties

• Compound Name: 1-(adamantane-1-carbonyl)-2-(2-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
• PubChem CID: 5028793
• Molecular Formula: C31H28IN3O
• Molecular Weight: 585.49 g/mol
• Exact Mass: 585.13
• IUPAC Name: 1-(adamantane-1-carbonyl)-2-(2-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
• SMILES: N#CC1(C#N)C(c2ccccc2I)C(C(=O)C23CC4CC(CC(C4)C2)C3)N2c3ccccc3C=CC21
• InChI: InChI=1S/C31H28IN3O/c32-24-7-3-2-6-23(24)27-28(29(36)30-14-19-11-20(15-30)13-21(12-19)16-30)35-25-8-4-1-5-22(25)9-10-26(35)31(27,17-33)18-34/h1-10,19-21,26-28H,11-16H2
• InChIKey: MMXGNNJKWGPYJK-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 67.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.49
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(adamantane-1-carbonyl)-2-(2-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?

The IUPAC name of 1-(adamantane-1-carbonyl)-2-(2-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (CID 5028793) is 1-(adamantane-1-carbonyl)-2-(2-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.

What is the SMILES notation for 1-(adamantane-1-carbonyl)-2-(2-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?

The canonical SMILES for 1-(adamantane-1-carbonyl)-2-(2-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is N#CC1(C#N)C(c2ccccc2I)C(C(=O)C23CC4CC(CC(C4)C2)C3)N2c3ccccc3C=CC21.

What is the InChIKey of 1-(adamantane-1-carbonyl)-2-(2-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?

The InChIKey is MMXGNNJKWGPYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28IN3O/c32-24-7-3-2-6-23(24)27-28(29(36)30-14-19-11-20(15-30)13-21(12-19)16-30)35-25-8-4-1-5-22(25)9-10-26(35)31(27,17-33)18-34/h1-10,19-21,26-28H,11-16H2.

What are the key properties of 1-(adamantane-1-carbonyl)-2-(2-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?

1-(adamantane-1-carbonyl)-2-(2-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile has a molecular weight of 585.49 g/mol, XLogP of 6.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(adamantane-1-carbonyl)-2-(2-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is sourced from PubChem (CID 5028793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).