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

C28H26N2O6 — CID 110206553

IUPAC(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-(2-indol-1-ylethylamino)ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCn3ccc4ccccc43)C(=O)[C@@]12C
InChIInChI=1S/C28H26N2O6/c1-14-24(33)22(16(3)31)26-23(25(14)34)28(4)20(36-26)13-19(32)21(27(28)35)15(2)29-10-12-30-11-9-17-7-5-6-8-18(17)30/h5-9,11,13,29,33-34H,10,12H2,1-4H3/b21-15+/t28-/m0/s1
InChIKeyDCZCMAJGTWTENW-HACONHBVSA-N
MW486.52 g/mol
LogP3.81
Rot. Bonds5

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

(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-(2-indol-1-ylethylamino)ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione (PubChem CID 110206553) has the molecular formula C28H26N2O6 and a molecular weight of 486.52 g/mol. Its IUPAC name is (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-(2-indol-1-ylethylamino)ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione.

Molecular Properties

Compound Name(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-(2-indol-1-ylethylamino)ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
PubChem CID110206553
Molecular FormulaC28H26N2O6
Molecular Weight486.52 g/mol
Exact Mass486.18
IUPAC Name(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-(2-indol-1-ylethylamino)ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCn3ccc4ccccc43)C(=O)[C@@]12C
InChIInChI=1S/C28H26N2O6/c1-14-24(33)22(16(3)31)26-23(25(14)34)28(4)20(36-26)13-19(32)21(27(28)35)15(2)29-10-12-30-11-9-17-7-5-6-8-18(17)30/h5-9,11,13,29,33-34H,10,12H2,1-4H3/b21-15+/t28-/m0/s1
InChIKeyDCZCMAJGTWTENW-HACONHBVSA-N
XLogP3.81
TPSA117.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2E,9bR)-6-acetyl-2-[1-[3-(6-chloroindol-1-yl)propylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 110207263
(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[3-(1-methylbenzimidazol-2-yl)propylamino]ethylidene]dibenzofuran-1,3-dione
CID 171135412
(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(2-hydroxyethoxy)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 110207677
(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[2-[1-(2-methylpropyl)benzimidazol-2-yl]ethylamino]ethylidene]dibenzofuran-1,3-dione
CID 171135467
(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(4-hydroxyphenyl)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 110206286
(2E,9bR)-6-acetyl-2-[1-[2-(diethylamino)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 71497135
(9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(2-methoxyphenoxy)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 171135389
(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[5-(1-propan-2-ylbenzimidazol-2-yl)pentylamino]ethylidene]dibenzofuran-1,3-dione
CID 171135311
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
(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]ethylidene]dibenzofuran-1,3-dione
CID 171135459
6-acetyl-7,9-dihydroxy-2-[1-(2-hydroxyanilino)ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 102125803
(9bR)-6-acetyl-7,9-dihydroxy-2-[1-(4-methoxyanilino)ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 171135570

Frequently Asked Questions

What is the IUPAC name of (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-(2-indol-1-ylethylamino)ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione?
The IUPAC name of (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-(2-indol-1-ylethylamino)ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione (CID 110206553) is (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-(2-indol-1-ylethylamino)ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione.
What is the SMILES notation for (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-(2-indol-1-ylethylamino)ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione?
The canonical SMILES for (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-(2-indol-1-ylethylamino)ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione is CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCn3ccc4ccccc43)C(=O)[C@@]12C.
What is the InChIKey of (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-(2-indol-1-ylethylamino)ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione?
The InChIKey is DCZCMAJGTWTENW-HACONHBVSA-N. The full InChI is InChI=1S/C28H26N2O6/c1-14-24(33)22(16(3)31)26-23(25(14)34)28(4)20(36-26)13-19(32)21(27(28)35)15(2)29-10-12-30-11-9-17-7-5-6-8-18(17)30/h5-9,11,13,29,33-34H,10,12H2,1-4H3/b21-15+/t28-/m0/s1.
What are the key properties of (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-(2-indol-1-ylethylamino)ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione?
(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-(2-indol-1-ylethylamino)ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione has a molecular weight of 486.52 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-(2-indol-1-ylethylamino)ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione is sourced from PubChem (CID 110206553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).