(2S,3S,10bS)-N-(4-chlorophenyl)-2-(4-nitrophenyl)-1',3'-dioxospiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-3-carboxamide

C32H21ClN4O5 — CID 100864212

About (2S,3S,10bS)-N-(4-chlorophenyl)-2-(4-nitrophenyl)-1',3'-dioxospiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-3-carboxamide

(2S,3S,10bS)-N-(4-chlorophenyl)-2-(4-nitrophenyl)-1',3'-dioxospiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-3-carboxamide (PubChem CID 100864212) has the molecular formula C32H21ClN4O5 and a molecular weight of 577.00 g/mol. Its IUPAC name is (2S,3S,10bS)-N-(4-chlorophenyl)-2-(4-nitrophenyl)-1',3'-dioxospiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-3-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,10bS)-N-(4-chlorophenyl)-2-(4-nitrophenyl)-1',3'-dioxospiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-3-carboxamide
• PubChem CID: 100864212
• Molecular Formula: C32H21ClN4O5
• Molecular Weight: 577.00 g/mol
• Exact Mass: 576.12
• IUPAC Name: (2S,3S,10bS)-N-(4-chlorophenyl)-2-(4-nitrophenyl)-1',3'-dioxospiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-3-carboxamide
• SMILES: O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2c3ccccc3C=NN12
• InChI: InChI=1S/C32H21ClN4O5/c33-20-11-13-21(14-12-20)35-31(40)27-26(18-9-15-22(16-10-18)37(41)42)32(29(38)24-7-3-4-8-25(24)30(32)39)28-23-6-2-1-5-19(23)17-34-36(27)28/h1-17,26-28H,(H,35,40)/t26-,27+,28+/m1/s1
• InChIKey: SZNRUMYDPKRDJJ-PKTNWEFCSA-N
• XLogP: 5.81
• TPSA: 121.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.00
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
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,3S,10bS)-N-(4-chlorophenyl)-2-(4-nitrophenyl)-1',3'-dioxospiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-3-carboxamide?

The IUPAC name of (2S,3S,10bS)-N-(4-chlorophenyl)-2-(4-nitrophenyl)-1',3'-dioxospiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-3-carboxamide (CID 100864212) is (2S,3S,10bS)-N-(4-chlorophenyl)-2-(4-nitrophenyl)-1',3'-dioxospiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-3-carboxamide.

What is the SMILES notation for (2S,3S,10bS)-N-(4-chlorophenyl)-2-(4-nitrophenyl)-1',3'-dioxospiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-3-carboxamide?

The canonical SMILES for (2S,3S,10bS)-N-(4-chlorophenyl)-2-(4-nitrophenyl)-1',3'-dioxospiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-3-carboxamide is O=C(Nc1ccc(Cl)cc1)[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,3S,10bS)-N-(4-chlorophenyl)-2-(4-nitrophenyl)-1',3'-dioxospiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-3-carboxamide?

The InChIKey is SZNRUMYDPKRDJJ-PKTNWEFCSA-N. The full InChI is InChI=1S/C32H21ClN4O5/c33-20-11-13-21(14-12-20)35-31(40)27-26(18-9-15-22(16-10-18)37(41)42)32(29(38)24-7-3-4-8-25(24)30(32)39)28-23-6-2-1-5-19(23)17-34-36(27)28/h1-17,26-28H,(H,35,40)/t26-,27+,28+/m1/s1.

What are the key properties of (2S,3S,10bS)-N-(4-chlorophenyl)-2-(4-nitrophenyl)-1',3'-dioxospiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-3-carboxamide?

(2S,3S,10bS)-N-(4-chlorophenyl)-2-(4-nitrophenyl)-1',3'-dioxospiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-3-carboxamide has a molecular weight of 577.00 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,10bS)-N-(4-chlorophenyl)-2-(4-nitrophenyl)-1',3'-dioxospiro[3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-1,2'-indene]-3-carboxamide is sourced from PubChem (CID 100864212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).