(3aR,4S,9aS,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-(4-methylphenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione

C31H23ClN2O4 — CID 92980295

About (3aR,4S,9aS,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-(4-methylphenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione

(3aR,4S,9aS,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-(4-methylphenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione (PubChem CID 92980295) has the molecular formula C31H23ClN2O4 and a molecular weight of 522.99 g/mol. Its IUPAC name is (3aR,4S,9aS,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-(4-methylphenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione.

Molecular Properties

• Compound Name: (3aR,4S,9aS,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-(4-methylphenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
• PubChem CID: 92980295
• Molecular Formula: C31H23ClN2O4
• Molecular Weight: 522.99 g/mol
• Exact Mass: 522.13
• IUPAC Name: (3aR,4S,9aS,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-(4-methylphenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
• SMILES: Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C(C(=O)c4ccccc4)C=CN2[C@@H]3C(=O)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C31H23ClN2O4/c1-18-7-13-23(14-8-18)34-30(37)25-24-17-21(28(35)19-5-3-2-4-6-19)15-16-33(24)27(26(25)31(34)38)29(36)20-9-11-22(32)12-10-20/h2-17,24-27H,1H3/t24-,25-,26+,27-/m0/s1
• InChIKey: LDDJGQKLJHFNQV-NFGXINMFSA-N
• XLogP: 5.03
• TPSA: 74.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.99
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9aS,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-(4-methylphenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione?

The IUPAC name of (3aR,4S,9aS,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-(4-methylphenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione (CID 92980295) is (3aR,4S,9aS,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-(4-methylphenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione.

What is the SMILES notation for (3aR,4S,9aS,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-(4-methylphenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione?

The canonical SMILES for (3aR,4S,9aS,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-(4-methylphenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione is Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C(C(=O)c4ccccc4)C=CN2[C@@H]3C(=O)c2ccc(Cl)cc2)cc1.

What is the InChIKey of (3aR,4S,9aS,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-(4-methylphenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione?

The InChIKey is LDDJGQKLJHFNQV-NFGXINMFSA-N. The full InChI is InChI=1S/C31H23ClN2O4/c1-18-7-13-23(14-8-18)34-30(37)25-24-17-21(28(35)19-5-3-2-4-6-19)15-16-33(24)27(26(25)31(34)38)29(36)20-9-11-22(32)12-10-20/h2-17,24-27H,1H3/t24-,25-,26+,27-/m0/s1.

What are the key properties of (3aR,4S,9aS,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-(4-methylphenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione?

(3aR,4S,9aS,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-(4-methylphenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione has a molecular weight of 522.99 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,9aS,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-(4-methylphenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione is sourced from PubChem (CID 92980295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).