(3E)-1-acetyl-3-[[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]oxolan-2-yl]methylidene]indol-2-one

C24H20N2O4 — CID 143668250

IUPAC(3E)-1-acetyl-3-[[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]oxolan-2-yl]methylidene]indol-2-one
SMILESCC(=O)N1C(=O)/C(=C/C2CCC(/C=C3/C(=O)Nc4ccccc43)O2)c2ccccc21
InChIInChI=1S/C24H20N2O4/c1-14(27)26-22-9-5-3-7-18(22)20(24(26)29)13-16-11-10-15(30-16)12-19-17-6-2-4-8-21(17)25-23(19)28/h2-9,12-13,15-16H,10-11H2,1H3,(H,25,28)/b19-12+,20-13+
InChIKeyIEEOBKVHSUYJSO-KVOOEGMKSA-N
MW400.43 g/mol
LogP3.55
Rot. Bonds2

About (3E)-1-acetyl-3-[[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]oxolan-2-yl]methylidene]indol-2-one

(3E)-1-acetyl-3-[[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]oxolan-2-yl]methylidene]indol-2-one (PubChem CID 143668250) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is (3E)-1-acetyl-3-[[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]oxolan-2-yl]methylidene]indol-2-one.

Molecular Properties

Compound Name(3E)-1-acetyl-3-[[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]oxolan-2-yl]methylidene]indol-2-one
PubChem CID143668250
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Name(3E)-1-acetyl-3-[[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]oxolan-2-yl]methylidene]indol-2-one
SMILESCC(=O)N1C(=O)/C(=C/C2CCC(/C=C3/C(=O)Nc4ccccc43)O2)c2ccccc21
InChIInChI=1S/C24H20N2O4/c1-14(27)26-22-9-5-3-7-18(22)20(24(26)29)13-16-11-10-15(30-16)12-19-17-6-2-4-8-21(17)25-23(19)28/h2-9,12-13,15-16H,10-11H2,1H3,(H,25,28)/b19-12+,20-13+
InChIKeyIEEOBKVHSUYJSO-KVOOEGMKSA-N
XLogP3.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3E)-1-acetyl-3-[[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]oxolan-2-yl]methylidene]indol-2-one with MolForge

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Related Compounds

cyclopentane;3-(cyclopentylmethylidene)-1H-indol-2-one;iron(2+)
CID 154701298
(3E)-1-acetyl-3-(furan-2-ylmethylidene)indol-2-one
CID 10729540
(3E)-1-acetyl-3-[(4-chlorophenyl)methylidene]indol-2-one
CID 135073524
3-(1,2,3,4-tetrahydronaphthalen-2-ylmethylidene)-1H-indol-2-one
CID 70213917
5-[(E)-(1-acetyl-2-oxoindol-3-ylidene)methyl]furan-2-carbaldehyde
CID 87225726
(3Z)-3-[(3Z)-2-oxo-3-(2-oxo-1H-indol-3-ylidene)propylidene]-1H-indol-2-one
CID 5378858
(3Z)-3-[(3E)-2-oxo-3-(2-oxo-1H-indol-3-ylidene)propylidene]-1H-indol-2-one
CID 6289582
(3E)-3-(2-hydroxypropylidene)-1H-indol-2-one
CID 177425892
(3E)-3-[(4-methylpiperazin-1-yl)methylidene]-1H-indol-2-one
CID 113195888
(3Z)-3-[(2-oxocyclohexyl)methylidene]-1H-indol-2-one
CID 11207213
(2E)-2-(2-oxo-1H-indol-3-ylidene)acetate
CID 2345191
3-[(1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)methylidene]-1H-indol-2-one
CID 70211978

Frequently Asked Questions

What is the IUPAC name of (3E)-1-acetyl-3-[[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]oxolan-2-yl]methylidene]indol-2-one?
The IUPAC name of (3E)-1-acetyl-3-[[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]oxolan-2-yl]methylidene]indol-2-one (CID 143668250) is (3E)-1-acetyl-3-[[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]oxolan-2-yl]methylidene]indol-2-one.
What is the SMILES notation for (3E)-1-acetyl-3-[[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]oxolan-2-yl]methylidene]indol-2-one?
The canonical SMILES for (3E)-1-acetyl-3-[[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]oxolan-2-yl]methylidene]indol-2-one is CC(=O)N1C(=O)/C(=C/C2CCC(/C=C3/C(=O)Nc4ccccc43)O2)c2ccccc21.
What is the InChIKey of (3E)-1-acetyl-3-[[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]oxolan-2-yl]methylidene]indol-2-one?
The InChIKey is IEEOBKVHSUYJSO-KVOOEGMKSA-N. The full InChI is InChI=1S/C24H20N2O4/c1-14(27)26-22-9-5-3-7-18(22)20(24(26)29)13-16-11-10-15(30-16)12-19-17-6-2-4-8-21(17)25-23(19)28/h2-9,12-13,15-16H,10-11H2,1H3,(H,25,28)/b19-12+,20-13+.
What are the key properties of (3E)-1-acetyl-3-[[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]oxolan-2-yl]methylidene]indol-2-one?
(3E)-1-acetyl-3-[[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]oxolan-2-yl]methylidene]indol-2-one has a molecular weight of 400.43 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-acetyl-3-[[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]oxolan-2-yl]methylidene]indol-2-one is sourced from PubChem (CID 143668250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).