(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-[(3R)-5-methoxy-2-oxo-1,3-dihydroindol-3-yl]ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione

C29H28N2O8 — CID 124879305

About (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-[(3R)-5-methoxy-2-oxo-1,3-dihydroindol-3-yl]ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione

(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-[(3R)-5-methoxy-2-oxo-1,3-dihydroindol-3-yl]ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione (PubChem CID 124879305) has the molecular formula C29H28N2O8 and a molecular weight of 532.55 g/mol. Its IUPAC name is (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-[(3R)-5-methoxy-2-oxo-1,3-dihydroindol-3-yl]ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione.

Molecular Properties

• Compound Name: (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-[(3R)-5-methoxy-2-oxo-1,3-dihydroindol-3-yl]ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
• PubChem CID: 124879305
• Molecular Formula: C29H28N2O8
• Molecular Weight: 532.55 g/mol
• Exact Mass: 532.18
• IUPAC Name: (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-[(3R)-5-methoxy-2-oxo-1,3-dihydroindol-3-yl]ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
• SMILES: COc1ccc2c(c1)[C@@H](CCN/C(C)=C1\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C1=O)C(=O)N2
• InChI: InChI=1S/C29H28N2O8/c1-12-24(34)22(14(3)32)26-23(25(12)35)29(4)20(39-26)11-19(33)21(27(29)36)13(2)30-9-8-16-17-10-15(38-5)6-7-18(17)31-28(16)37/h6-7,10-11,16,30,34-35H,8-9H2,1-5H3,(H,31,37)/b21-13+/t16-,29+/m1/s1
• InChIKey: RRSOMZYJPLJNCY-ZKCSHKSHSA-N
• XLogP: 3.29
• TPSA: 151.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.55
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-[(3R)-5-methoxy-2-oxo-1,3-dihydroindol-3-yl]ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione?

The IUPAC name of (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-[(3R)-5-methoxy-2-oxo-1,3-dihydroindol-3-yl]ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione (CID 124879305) is (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-[(3R)-5-methoxy-2-oxo-1,3-dihydroindol-3-yl]ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione.

What is the SMILES notation for (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-[(3R)-5-methoxy-2-oxo-1,3-dihydroindol-3-yl]ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione?

The canonical SMILES for (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-[(3R)-5-methoxy-2-oxo-1,3-dihydroindol-3-yl]ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione is COc1ccc2c(c1)[C@@H](CCN/C(C)=C1\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C1=O)C(=O)N2.

What is the InChIKey of (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-[(3R)-5-methoxy-2-oxo-1,3-dihydroindol-3-yl]ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione?

The InChIKey is RRSOMZYJPLJNCY-ZKCSHKSHSA-N. The full InChI is InChI=1S/C29H28N2O8/c1-12-24(34)22(14(3)32)26-23(25(12)35)29(4)20(39-26)11-19(33)21(27(29)36)13(2)30-9-8-16-17-10-15(38-5)6-7-18(17)31-28(16)37/h6-7,10-11,16,30,34-35H,8-9H2,1-5H3,(H,31,37)/b21-13+/t16-,29+/m1/s1.

What are the key properties of (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-[(3R)-5-methoxy-2-oxo-1,3-dihydroindol-3-yl]ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione?

(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-[(3R)-5-methoxy-2-oxo-1,3-dihydroindol-3-yl]ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione has a molecular weight of 532.55 g/mol, XLogP of 3.29, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-[(3R)-5-methoxy-2-oxo-1,3-dihydroindol-3-yl]ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione is sourced from PubChem (CID 124879305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).