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

C28H20ClN3O2 — CID 3599169

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

1-benzoyl-7-chloro-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (PubChem CID 3599169) has the molecular formula C28H20ClN3O2 and a molecular weight of 465.94 g/mol. Its IUPAC name is 1-benzoyl-7-chloro-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.

Molecular Properties

• Compound Name: 1-benzoyl-7-chloro-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
• PubChem CID: 3599169
• Molecular Formula: C28H20ClN3O2
• Molecular Weight: 465.94 g/mol
• Exact Mass: 465.12
• IUPAC Name: 1-benzoyl-7-chloro-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
• SMILES: COc1ccc(C2C(C(=O)c3ccccc3)N3c4ccc(Cl)cc4C=CC3C2(C#N)C#N)cc1
• InChI: InChI=1S/C28H20ClN3O2/c1-34-22-11-7-18(8-12-22)25-26(27(33)19-5-3-2-4-6-19)32-23-13-10-21(29)15-20(23)9-14-24(32)28(25,16-30)17-31/h2-15,24-26H,1H3
• InChIKey: RAOSMWNARABGBG-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 77.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.94
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-7-chloro-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?

The IUPAC name of 1-benzoyl-7-chloro-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (CID 3599169) is 1-benzoyl-7-chloro-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.

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

The canonical SMILES for 1-benzoyl-7-chloro-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is COc1ccc(C2C(C(=O)c3ccccc3)N3c4ccc(Cl)cc4C=CC3C2(C#N)C#N)cc1.

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

The InChIKey is RAOSMWNARABGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClN3O2/c1-34-22-11-7-18(8-12-22)25-26(27(33)19-5-3-2-4-6-19)32-23-13-10-21(29)15-20(23)9-14-24(32)28(25,16-30)17-31/h2-15,24-26H,1H3.

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

1-benzoyl-7-chloro-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile has a molecular weight of 465.94 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzoyl-7-chloro-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is sourced from PubChem (CID 3599169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).