(1R,2R,3aR)-1-benzoyl-7-chloro-2-(4-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

C27H17ClIN3O — CID 98381364

About (1R,2R,3aR)-1-benzoyl-7-chloro-2-(4-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

(1R,2R,3aR)-1-benzoyl-7-chloro-2-(4-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (PubChem CID 98381364) has the molecular formula C27H17ClIN3O and a molecular weight of 561.81 g/mol. Its IUPAC name is (1R,2R,3aR)-1-benzoyl-7-chloro-2-(4-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.

Molecular Properties

• Compound Name: (1R,2R,3aR)-1-benzoyl-7-chloro-2-(4-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
• PubChem CID: 98381364
• Molecular Formula: C27H17ClIN3O
• Molecular Weight: 561.81 g/mol
• Exact Mass: 561.01
• IUPAC Name: (1R,2R,3aR)-1-benzoyl-7-chloro-2-(4-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
• SMILES: N#CC1(C#N)[C@@H](c2ccc(I)cc2)[C@H](C(=O)c2ccccc2)N2c3ccc(Cl)cc3C=C[C@@H]21
• InChI: InChI=1S/C27H17ClIN3O/c28-20-9-12-22-19(14-20)8-13-23-27(15-30,16-31)24(17-6-10-21(29)11-7-17)25(32(22)23)26(33)18-4-2-1-3-5-18/h1-14,23-25H/t23-,24+,25-/m1/s1
• InChIKey: ZKWIGURENOBPLT-DSNGMDLFSA-N
• XLogP: 6.23
• TPSA: 67.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.81
LogP ≤ 5	6.23
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 (1R,2R,3aR)-1-benzoyl-7-chloro-2-(4-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?

The IUPAC name of (1R,2R,3aR)-1-benzoyl-7-chloro-2-(4-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (CID 98381364) is (1R,2R,3aR)-1-benzoyl-7-chloro-2-(4-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.

What is the SMILES notation for (1R,2R,3aR)-1-benzoyl-7-chloro-2-(4-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?

The canonical SMILES for (1R,2R,3aR)-1-benzoyl-7-chloro-2-(4-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is N#CC1(C#N)[C@@H](c2ccc(I)cc2)[C@H](C(=O)c2ccccc2)N2c3ccc(Cl)cc3C=C[C@@H]21.

What is the InChIKey of (1R,2R,3aR)-1-benzoyl-7-chloro-2-(4-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?

The InChIKey is ZKWIGURENOBPLT-DSNGMDLFSA-N. The full InChI is InChI=1S/C27H17ClIN3O/c28-20-9-12-22-19(14-20)8-13-23-27(15-30,16-31)24(17-6-10-21(29)11-7-17)25(32(22)23)26(33)18-4-2-1-3-5-18/h1-14,23-25H/t23-,24+,25-/m1/s1.

What are the key properties of (1R,2R,3aR)-1-benzoyl-7-chloro-2-(4-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?

(1R,2R,3aR)-1-benzoyl-7-chloro-2-(4-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile has a molecular weight of 561.81 g/mol, XLogP of 6.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3aR)-1-benzoyl-7-chloro-2-(4-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is sourced from PubChem (CID 98381364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).