(1S,3aS,6aR)-1-(4-ethylphenyl)-5-(2-methyl-4-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

C29H22N2O7 — CID 99736126

About (1S,3aS,6aR)-1-(4-ethylphenyl)-5-(2-methyl-4-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

(1S,3aS,6aR)-1-(4-ethylphenyl)-5-(2-methyl-4-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 99736126) has the molecular formula C29H22N2O7 and a molecular weight of 510.50 g/mol. Its IUPAC name is (1S,3aS,6aR)-1-(4-ethylphenyl)-5-(2-methyl-4-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

• Compound Name: (1S,3aS,6aR)-1-(4-ethylphenyl)-5-(2-methyl-4-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• PubChem CID: 99736126
• Molecular Formula: C29H22N2O7
• Molecular Weight: 510.50 g/mol
• Exact Mass: 510.14
• IUPAC Name: (1S,3aS,6aR)-1-(4-ethylphenyl)-5-(2-methyl-4-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• SMILES: CCc1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4C)C(=O)[C@@H]23)cc1
• InChI: InChI=1S/C29H22N2O7/c1-3-16-8-10-17(11-9-16)24-22-23(29(38-24)25(32)19-6-4-5-7-20(19)26(29)33)28(35)30(27(22)34)21-13-12-18(31(36)37)14-15(21)2/h4-14,22-24H,3H2,1-2H3/t22-,23-,24-/m1/s1
• InChIKey: IPVRXYPKVIERMQ-WXFUMESZSA-N
• XLogP: 4.16
• TPSA: 123.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.50
LogP ≤ 5	4.16
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,6aR)-1-(4-ethylphenyl)-5-(2-methyl-4-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The IUPAC name of (1S,3aS,6aR)-1-(4-ethylphenyl)-5-(2-methyl-4-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 99736126) is (1S,3aS,6aR)-1-(4-ethylphenyl)-5-(2-methyl-4-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

What is the SMILES notation for (1S,3aS,6aR)-1-(4-ethylphenyl)-5-(2-methyl-4-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The canonical SMILES for (1S,3aS,6aR)-1-(4-ethylphenyl)-5-(2-methyl-4-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is CCc1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4C)C(=O)[C@@H]23)cc1.

What is the InChIKey of (1S,3aS,6aR)-1-(4-ethylphenyl)-5-(2-methyl-4-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

The InChIKey is IPVRXYPKVIERMQ-WXFUMESZSA-N. The full InChI is InChI=1S/C29H22N2O7/c1-3-16-8-10-17(11-9-16)24-22-23(29(38-24)25(32)19-6-4-5-7-20(19)26(29)33)28(35)30(27(22)34)21-13-12-18(31(36)37)14-15(21)2/h4-14,22-24H,3H2,1-2H3/t22-,23-,24-/m1/s1.

What are the key properties of (1S,3aS,6aR)-1-(4-ethylphenyl)-5-(2-methyl-4-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?

(1S,3aS,6aR)-1-(4-ethylphenyl)-5-(2-methyl-4-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 510.50 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3aS,6aR)-1-(4-ethylphenyl)-5-(2-methyl-4-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 99736126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).