[(1S,2R,3aS)-1-benzoyl-2-(4-chlorophenyl)-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-7-yl] acetate

C29H20ClN3O3 — CID 40961119

About [(1S,2R,3aS)-1-benzoyl-2-(4-chlorophenyl)-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-7-yl] acetate

[(1S,2R,3aS)-1-benzoyl-2-(4-chlorophenyl)-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-7-yl] acetate (PubChem CID 40961119) has the molecular formula C29H20ClN3O3 and a molecular weight of 493.95 g/mol. Its IUPAC name is [(1S,2R,3aS)-1-benzoyl-2-(4-chlorophenyl)-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-7-yl] acetate.

Molecular Properties

• Compound Name: [(1S,2R,3aS)-1-benzoyl-2-(4-chlorophenyl)-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-7-yl] acetate
• PubChem CID: 40961119
• Molecular Formula: C29H20ClN3O3
• Molecular Weight: 493.95 g/mol
• Exact Mass: 493.12
• IUPAC Name: [(1S,2R,3aS)-1-benzoyl-2-(4-chlorophenyl)-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-7-yl] acetate
• SMILES: CC(=O)Oc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(=O)c2ccccc2)[C@H](c2ccc(Cl)cc2)C1(C#N)C#N
• InChI: InChI=1S/C29H20ClN3O3/c1-18(34)36-23-12-13-24-21(15-23)9-14-25-29(16-31,17-32)26(19-7-10-22(30)11-8-19)27(33(24)25)28(35)20-5-3-2-4-6-20/h2-15,25-27H,1H3/t25-,26-,27-/m0/s1
• InChIKey: KVNCIODQLNZVJQ-QKDODKLFSA-N
• XLogP: 5.55
• TPSA: 94.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.95
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3aS)-1-benzoyl-2-(4-chlorophenyl)-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-7-yl] acetate?

The IUPAC name of [(1S,2R,3aS)-1-benzoyl-2-(4-chlorophenyl)-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-7-yl] acetate (CID 40961119) is [(1S,2R,3aS)-1-benzoyl-2-(4-chlorophenyl)-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-7-yl] acetate.

What is the SMILES notation for [(1S,2R,3aS)-1-benzoyl-2-(4-chlorophenyl)-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-7-yl] acetate?

The canonical SMILES for [(1S,2R,3aS)-1-benzoyl-2-(4-chlorophenyl)-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-7-yl] acetate is CC(=O)Oc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(=O)c2ccccc2)[C@H](c2ccc(Cl)cc2)C1(C#N)C#N.

What is the InChIKey of [(1S,2R,3aS)-1-benzoyl-2-(4-chlorophenyl)-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-7-yl] acetate?

The InChIKey is KVNCIODQLNZVJQ-QKDODKLFSA-N. The full InChI is InChI=1S/C29H20ClN3O3/c1-18(34)36-23-12-13-24-21(15-23)9-14-25-29(16-31,17-32)26(19-7-10-22(30)11-8-19)27(33(24)25)28(35)20-5-3-2-4-6-20/h2-15,25-27H,1H3/t25-,26-,27-/m0/s1.

What are the key properties of [(1S,2R,3aS)-1-benzoyl-2-(4-chlorophenyl)-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-7-yl] acetate?

[(1S,2R,3aS)-1-benzoyl-2-(4-chlorophenyl)-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-7-yl] acetate has a molecular weight of 493.95 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3aS)-1-benzoyl-2-(4-chlorophenyl)-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-7-yl] acetate is sourced from PubChem (CID 40961119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).