6-acetyl-2-[1-[[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione

C29H28N2O7 — CID 163060481

About 6-acetyl-2-[1-[[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione

6-acetyl-2-[1-[[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione (PubChem CID 163060481) has the molecular formula C29H28N2O7 and a molecular weight of 516.55 g/mol. Its IUPAC name is 6-acetyl-2-[1-[[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione.

Molecular Properties

• Compound Name: 6-acetyl-2-[1-[[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
• PubChem CID: 163060481
• Molecular Formula: C29H28N2O7
• Molecular Weight: 516.55 g/mol
• Exact Mass: 516.19
• IUPAC Name: 6-acetyl-2-[1-[[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
• SMILES: CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCC(=O)N3CCc4ccccc43)C(=O)C12C
• InChI: InChI=1S/C29H28N2O7/c1-14-25(35)23(16(3)32)27-24(26(14)36)29(4)20(38-27)13-19(33)22(28(29)37)15(2)30-11-9-21(34)31-12-10-17-7-5-6-8-18(17)31/h5-8,13,30,35-36H,9-12H2,1-4H3
• InChIKey: OJTAOWVJOTWDJJ-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 133.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 6-acetyl-2-[1-[[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?

The IUPAC name of 6-acetyl-2-[1-[[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione (CID 163060481) is 6-acetyl-2-[1-[[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione.

What is the SMILES notation for 6-acetyl-2-[1-[[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?

The canonical SMILES for 6-acetyl-2-[1-[[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione is CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCC(=O)N3CCc4ccccc43)C(=O)C12C.

What is the InChIKey of 6-acetyl-2-[1-[[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?

The InChIKey is OJTAOWVJOTWDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O7/c1-14-25(35)23(16(3)32)27-24(26(14)36)29(4)20(38-27)13-19(33)22(28(29)37)15(2)30-11-9-21(34)31-12-10-17-7-5-6-8-18(17)31/h5-8,13,30,35-36H,9-12H2,1-4H3.

What are the key properties of 6-acetyl-2-[1-[[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?

6-acetyl-2-[1-[[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione has a molecular weight of 516.55 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetyl-2-[1-[[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione is sourced from PubChem (CID 163060481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).