(2R,3R,10bS)-3-(4-chlorobenzoyl)-2-(furan-2-yl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione

C30H19ClN2O4 — CID 40927217

About (2R,3R,10bS)-3-(4-chlorobenzoyl)-2-(furan-2-yl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione

(2R,3R,10bS)-3-(4-chlorobenzoyl)-2-(furan-2-yl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione (PubChem CID 40927217) has the molecular formula C30H19ClN2O4 and a molecular weight of 506.95 g/mol. Its IUPAC name is (2R,3R,10bS)-3-(4-chlorobenzoyl)-2-(furan-2-yl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (2R,3R,10bS)-3-(4-chlorobenzoyl)-2-(furan-2-yl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione
• PubChem CID: 40927217
• Molecular Formula: C30H19ClN2O4
• Molecular Weight: 506.95 g/mol
• Exact Mass: 506.10
• IUPAC Name: (2R,3R,10bS)-3-(4-chlorobenzoyl)-2-(furan-2-yl)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](c2ccco2)C2(C(=O)c3ccccc3C2=O)[C@@H]2c3ccccc3C=NN21
• InChI: InChI=1S/C30H19ClN2O4/c31-19-13-11-17(12-14-19)26(34)25-24(23-10-5-15-37-23)30(28(35)21-8-3-4-9-22(21)29(30)36)27-20-7-2-1-6-18(20)16-32-33(25)27/h1-16,24-25,27H/t24-,25+,27-/m0/s1
• InChIKey: IYNZKUMEHZJJBH-WEWMWRJBSA-N
• XLogP: 5.74
• TPSA: 79.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.95
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (2R,3R,10bS)-3-(4-chlorobenzoyl)-2-(furan-2-yl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione?

The IUPAC name of (2R,3R,10bS)-3-(4-chlorobenzoyl)-2-(furan-2-yl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione (CID 40927217) is (2R,3R,10bS)-3-(4-chlorobenzoyl)-2-(furan-2-yl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione.

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

The canonical SMILES for (2R,3R,10bS)-3-(4-chlorobenzoyl)-2-(furan-2-yl)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](c2ccco2)C2(C(=O)c3ccccc3C2=O)[C@@H]2c3ccccc3C=NN21.

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

The InChIKey is IYNZKUMEHZJJBH-WEWMWRJBSA-N. The full InChI is InChI=1S/C30H19ClN2O4/c31-19-13-11-17(12-14-19)26(34)25-24(23-10-5-15-37-23)30(28(35)21-8-3-4-9-22(21)29(30)36)27-20-7-2-1-6-18(20)16-32-33(25)27/h1-16,24-25,27H/t24-,25+,27-/m0/s1.

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

(2R,3R,10bS)-3-(4-chlorobenzoyl)-2-(furan-2-yl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione has a molecular weight of 506.95 g/mol, XLogP of 5.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,10bS)-3-(4-chlorobenzoyl)-2-(furan-2-yl)spiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-1',3'-dione is sourced from PubChem (CID 40927217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).