(2E,9bR)-6-acetyl-2-[1-[3-(6-chloroindol-1-yl)propylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione

C29H27ClN2O6 — CID 110207263

About (2E,9bR)-6-acetyl-2-[1-[3-(6-chloroindol-1-yl)propylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione

(2E,9bR)-6-acetyl-2-[1-[3-(6-chloroindol-1-yl)propylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione (PubChem CID 110207263) has the molecular formula C29H27ClN2O6 and a molecular weight of 535.00 g/mol. Its IUPAC name is (2E,9bR)-6-acetyl-2-[1-[3-(6-chloroindol-1-yl)propylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione.

Molecular Properties

• Compound Name: (2E,9bR)-6-acetyl-2-[1-[3-(6-chloroindol-1-yl)propylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
• PubChem CID: 110207263
• Molecular Formula: C29H27ClN2O6
• Molecular Weight: 535.00 g/mol
• Exact Mass: 534.16
• IUPAC Name: (2E,9bR)-6-acetyl-2-[1-[3-(6-chloroindol-1-yl)propylamino]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)NCCCn3ccc4ccc(Cl)cc43)C(=O)[C@@]12C
• InChI: InChI=1S/C29H27ClN2O6/c1-14-25(35)23(16(3)33)27-24(26(14)36)29(4)21(38-27)13-20(34)22(28(29)37)15(2)31-9-5-10-32-11-8-17-6-7-18(30)12-19(17)32/h6-8,11-13,31,35-36H,5,9-10H2,1-4H3/b22-15+/t29-/m0/s1
• InChIKey: ORFKSDKPNGNEGI-NKVKBKOUSA-N
• XLogP: 4.86
• TPSA: 117.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.00
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-2-[1-[3-(6-chloroindol-1-yl)propylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?

The IUPAC name of (2E,9bR)-6-acetyl-2-[1-[3-(6-chloroindol-1-yl)propylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione (CID 110207263) is (2E,9bR)-6-acetyl-2-[1-[3-(6-chloroindol-1-yl)propylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione.

What is the SMILES notation for (2E,9bR)-6-acetyl-2-[1-[3-(6-chloroindol-1-yl)propylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?

The canonical SMILES for (2E,9bR)-6-acetyl-2-[1-[3-(6-chloroindol-1-yl)propylamino]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)NCCCn3ccc4ccc(Cl)cc43)C(=O)[C@@]12C.

What is the InChIKey of (2E,9bR)-6-acetyl-2-[1-[3-(6-chloroindol-1-yl)propylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?

The InChIKey is ORFKSDKPNGNEGI-NKVKBKOUSA-N. The full InChI is InChI=1S/C29H27ClN2O6/c1-14-25(35)23(16(3)33)27-24(26(14)36)29(4)21(38-27)13-20(34)22(28(29)37)15(2)31-9-5-10-32-11-8-17-6-7-18(30)12-19(17)32/h6-8,11-13,31,35-36H,5,9-10H2,1-4H3/b22-15+/t29-/m0/s1.

What are the key properties of (2E,9bR)-6-acetyl-2-[1-[3-(6-chloroindol-1-yl)propylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?

(2E,9bR)-6-acetyl-2-[1-[3-(6-chloroindol-1-yl)propylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione has a molecular weight of 535.00 g/mol, XLogP of 4.86, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,9bR)-6-acetyl-2-[1-[3-(6-chloroindol-1-yl)propylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione is sourced from PubChem (CID 110207263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).