(1S,2S,3aR)-1-(2-iodophenyl)-2-(4-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

C27H20IN3 — CID 171981240

About (1S,2S,3aR)-1-(2-iodophenyl)-2-(4-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

(1S,2S,3aR)-1-(2-iodophenyl)-2-(4-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (PubChem CID 171981240) has the molecular formula C27H20IN3 and a molecular weight of 513.38 g/mol. Its IUPAC name is (1S,2S,3aR)-1-(2-iodophenyl)-2-(4-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.

Molecular Properties

• Compound Name: (1S,2S,3aR)-1-(2-iodophenyl)-2-(4-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
• PubChem CID: 171981240
• Molecular Formula: C27H20IN3
• Molecular Weight: 513.38 g/mol
• Exact Mass: 513.07
• IUPAC Name: (1S,2S,3aR)-1-(2-iodophenyl)-2-(4-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
• SMILES: Cc1ccc([C@@H]2[C@@H](c3ccccc3I)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1
• InChI: InChI=1S/C27H20IN3/c1-18-10-12-20(13-11-18)25-26(21-7-3-4-8-22(21)28)31-23-9-5-2-6-19(23)14-15-24(31)27(25,16-29)17-30/h2-15,24-26H,1H3/t24-,25-,26-/m1/s1
• InChIKey: XXGYVQWLNQXCCP-TWJOJJKGSA-N
• XLogP: 6.37
• TPSA: 50.82 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.38
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3aR)-1-(2-iodophenyl)-2-(4-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?

The IUPAC name of (1S,2S,3aR)-1-(2-iodophenyl)-2-(4-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (CID 171981240) is (1S,2S,3aR)-1-(2-iodophenyl)-2-(4-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.

What is the SMILES notation for (1S,2S,3aR)-1-(2-iodophenyl)-2-(4-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?

The canonical SMILES for (1S,2S,3aR)-1-(2-iodophenyl)-2-(4-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is Cc1ccc([C@@H]2[C@@H](c3ccccc3I)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1.

What is the InChIKey of (1S,2S,3aR)-1-(2-iodophenyl)-2-(4-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?

The InChIKey is XXGYVQWLNQXCCP-TWJOJJKGSA-N. The full InChI is InChI=1S/C27H20IN3/c1-18-10-12-20(13-11-18)25-26(21-7-3-4-8-22(21)28)31-23-9-5-2-6-19(23)14-15-24(31)27(25,16-29)17-30/h2-15,24-26H,1H3/t24-,25-,26-/m1/s1.

What are the key properties of (1S,2S,3aR)-1-(2-iodophenyl)-2-(4-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?

(1S,2S,3aR)-1-(2-iodophenyl)-2-(4-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile has a molecular weight of 513.38 g/mol, XLogP of 6.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3aR)-1-(2-iodophenyl)-2-(4-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is sourced from PubChem (CID 171981240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).