(2S,3S)-2-(4-bromophenyl)-3-(4-chlorobenzoyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione

C32H20BrClN2O3 — CID 133269322

About (2S,3S)-2-(4-bromophenyl)-3-(4-chlorobenzoyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione

(2S,3S)-2-(4-bromophenyl)-3-(4-chlorobenzoyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione (PubChem CID 133269322) has the molecular formula C32H20BrClN2O3 and a molecular weight of 595.88 g/mol. Its IUPAC name is (2S,3S)-2-(4-bromophenyl)-3-(4-chlorobenzoyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (2S,3S)-2-(4-bromophenyl)-3-(4-chlorobenzoyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione
• PubChem CID: 133269322
• Molecular Formula: C32H20BrClN2O3
• Molecular Weight: 595.88 g/mol
• Exact Mass: 594.03
• IUPAC Name: (2S,3S)-2-(4-bromophenyl)-3-(4-chlorobenzoyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione
• SMILES: O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H](c2ccc(Br)cc2)C2(C(=O)c3ccccc3C2=O)C2c3ccccc3C=NN21
• InChI: InChI=1S/C32H20BrClN2O3/c33-21-13-9-18(10-14-21)26-27(28(37)19-11-15-22(34)16-12-19)36-29(23-6-2-1-5-20(23)17-35-36)32(26)30(38)24-7-3-4-8-25(24)31(32)39/h1-17,26-27,29H/t26-,27+,29?/m1/s1
• InChIKey: YIEICXSUEIMIKC-QZIBZCQVSA-N
• XLogP: 6.91
• TPSA: 66.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.88
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(4-bromophenyl)-3-(4-chlorobenzoyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione?

The IUPAC name of (2S,3S)-2-(4-bromophenyl)-3-(4-chlorobenzoyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione (CID 133269322) is (2S,3S)-2-(4-bromophenyl)-3-(4-chlorobenzoyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione.

What is the SMILES notation for (2S,3S)-2-(4-bromophenyl)-3-(4-chlorobenzoyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione?

The canonical SMILES for (2S,3S)-2-(4-bromophenyl)-3-(4-chlorobenzoyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione is O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H](c2ccc(Br)cc2)C2(C(=O)c3ccccc3C2=O)C2c3ccccc3C=NN21.

What is the InChIKey of (2S,3S)-2-(4-bromophenyl)-3-(4-chlorobenzoyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione?

The InChIKey is YIEICXSUEIMIKC-QZIBZCQVSA-N. The full InChI is InChI=1S/C32H20BrClN2O3/c33-21-13-9-18(10-14-21)26-27(28(37)19-11-15-22(34)16-12-19)36-29(23-6-2-1-5-20(23)17-35-36)32(26)30(38)24-7-3-4-8-25(24)31(32)39/h1-17,26-27,29H/t26-,27+,29?/m1/s1.

What are the key properties of (2S,3S)-2-(4-bromophenyl)-3-(4-chlorobenzoyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione?

(2S,3S)-2-(4-bromophenyl)-3-(4-chlorobenzoyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione has a molecular weight of 595.88 g/mol, XLogP of 6.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-(4-bromophenyl)-3-(4-chlorobenzoyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione is sourced from PubChem (CID 133269322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).