(2S,3R,10bR)-3-benzoyl-2-(4-nitrophenyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione

C32H21N3O5 — CID 98512112

About (2S,3R,10bR)-3-benzoyl-2-(4-nitrophenyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione

(2S,3R,10bR)-3-benzoyl-2-(4-nitrophenyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione (PubChem CID 98512112) has the molecular formula C32H21N3O5 and a molecular weight of 527.54 g/mol. Its IUPAC name is (2S,3R,10bR)-3-benzoyl-2-(4-nitrophenyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (2S,3R,10bR)-3-benzoyl-2-(4-nitrophenyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione
• PubChem CID: 98512112
• Molecular Formula: C32H21N3O5
• Molecular Weight: 527.54 g/mol
• Exact Mass: 527.15
• IUPAC Name: (2S,3R,10bR)-3-benzoyl-2-(4-nitrophenyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione
• SMILES: O=C(c1ccccc1)[C@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)C2(C(=O)c3ccccc3C2=O)[C@H]2c3ccccc3C=NN12
• InChI: InChI=1S/C32H21N3O5/c36-28(20-8-2-1-3-9-20)27-26(19-14-16-22(17-15-19)35(39)40)32(30(37)24-12-6-7-13-25(24)31(32)38)29-23-11-5-4-10-21(23)18-33-34(27)29/h1-18,26-27,29H/t26-,27-,29-/m1/s1
• InChIKey: PYHUVKJWMBMZIF-LSMIHOHGSA-N
• XLogP: 5.40
• TPSA: 109.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.54
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,3R,10bR)-3-benzoyl-2-(4-nitrophenyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione (CID 98512112) is (2S,3R,10bR)-3-benzoyl-2-(4-nitrophenyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione.

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

The canonical SMILES for (2S,3R,10bR)-3-benzoyl-2-(4-nitrophenyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione is O=C(c1ccccc1)[C@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)C2(C(=O)c3ccccc3C2=O)[C@H]2c3ccccc3C=NN12.

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

The InChIKey is PYHUVKJWMBMZIF-LSMIHOHGSA-N. The full InChI is InChI=1S/C32H21N3O5/c36-28(20-8-2-1-3-9-20)27-26(19-14-16-22(17-15-19)35(39)40)32(30(37)24-12-6-7-13-25(24)31(32)38)29-23-11-5-4-10-21(23)18-33-34(27)29/h1-18,26-27,29H/t26-,27-,29-/m1/s1.

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

(2S,3R,10bR)-3-benzoyl-2-(4-nitrophenyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione has a molecular weight of 527.54 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,10bR)-3-benzoyl-2-(4-nitrophenyl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione is sourced from PubChem (CID 98512112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).