(2E)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-4-methyl-1-benzofuran-3-one

C33H33N3O5 — CID 95399275

IUPAC(2E)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-4-methyl-1-benzofuran-3-one
SMILESCCn1cc(/C=C2/Oc3c(CN4CCN(Cc5ccc6c(c5)OCO6)CC4)c(O)cc(C)c3C2=O)c2ccccc21
InChIInChI=1S/C33H33N3O5/c1-3-36-18-23(24-6-4-5-7-26(24)36)16-30-32(38)31-21(2)14-27(37)25(33(31)41-30)19-35-12-10-34(11-13-35)17-22-8-9-28-29(15-22)40-20-39-28/h4-9,14-16,18,37H,3,10-13,17,19-20H2,1-2H3/b30-16+
InChIKeyZUOMLDVHJXRZFP-OKCVXOCRSA-N
MW551.64 g/mol
LogP5.34
Rot. Bonds6

About (2E)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-4-methyl-1-benzofuran-3-one

(2E)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-4-methyl-1-benzofuran-3-one (PubChem CID 95399275) has the molecular formula C33H33N3O5 and a molecular weight of 551.64 g/mol. Its IUPAC name is (2E)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-4-methyl-1-benzofuran-3-one.

Molecular Properties

Compound Name(2E)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-4-methyl-1-benzofuran-3-one
PubChem CID95399275
Molecular FormulaC33H33N3O5
Molecular Weight551.64 g/mol
Exact Mass551.24
IUPAC Name(2E)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-4-methyl-1-benzofuran-3-one
SMILESCCn1cc(/C=C2/Oc3c(CN4CCN(Cc5ccc6c(c5)OCO6)CC4)c(O)cc(C)c3C2=O)c2ccccc21
InChIInChI=1S/C33H33N3O5/c1-3-36-18-23(24-6-4-5-7-26(24)36)16-30-32(38)31-21(2)14-27(37)25(33(31)41-30)19-35-12-10-34(11-13-35)17-22-8-9-28-29(15-22)40-20-39-28/h4-9,14-16,18,37H,3,10-13,17,19-20H2,1-2H3/b30-16+
InChIKeyZUOMLDVHJXRZFP-OKCVXOCRSA-N
XLogP5.34
TPSA76.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.64
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-4-methyl-1-benzofuran-3-one with MolForge

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Related Compounds

(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-hydroxy-4-methyl-1-benzofuran-3-one
CID 95399271
(2Z)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-[(2,4-dichlorophenyl)methylidene]-6-hydroxy-4-methyl-1-benzofuran-3-one
CID 95399254
(2Z)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-[[4-(diethylamino)phenyl]methylidene]-6-hydroxy-1-benzofuran-3-one
CID 95399300
(2Z)-8-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 95026612
(1R,9S)-11-[[(2E)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-6-hydroxy-4-methyl-3-oxo-1-benzofuran-7-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 95399202
(2Z)-7-[[bis(2-methoxyethyl)amino]methyl]-2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 35494389
(2E)-6-hydroxy-4-methyl-7-[(3-methylpiperidin-1-yl)methyl]-2-(pyridin-2-ylmethylidene)-1-benzofuran-3-one
CID 110275515
(2Z)-2-[(1-ethylindol-3-yl)methylidene]-6-methoxy-1-benzofuran-3-one
CID 35494213
(2E)-7-[(3,5-dimethylpiperidin-1-yl)methyl]-6-hydroxy-4-methyl-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one
CID 110275625
N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-4-oxoquinoline-3-carboxamide
CID 30131932
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylquinolin-4-one
CID 30131757
(2Z)-8-[(2,4-dichlorophenyl)methyl]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 95399770

Frequently Asked Questions

What is the IUPAC name of (2E)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-4-methyl-1-benzofuran-3-one?
The IUPAC name of (2E)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-4-methyl-1-benzofuran-3-one (CID 95399275) is (2E)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-4-methyl-1-benzofuran-3-one.
What is the SMILES notation for (2E)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-4-methyl-1-benzofuran-3-one?
The canonical SMILES for (2E)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-4-methyl-1-benzofuran-3-one is CCn1cc(/C=C2/Oc3c(CN4CCN(Cc5ccc6c(c5)OCO6)CC4)c(O)cc(C)c3C2=O)c2ccccc21.
What is the InChIKey of (2E)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-4-methyl-1-benzofuran-3-one?
The InChIKey is ZUOMLDVHJXRZFP-OKCVXOCRSA-N. The full InChI is InChI=1S/C33H33N3O5/c1-3-36-18-23(24-6-4-5-7-26(24)36)16-30-32(38)31-21(2)14-27(37)25(33(31)41-30)19-35-12-10-34(11-13-35)17-22-8-9-28-29(15-22)40-20-39-28/h4-9,14-16,18,37H,3,10-13,17,19-20H2,1-2H3/b30-16+.
What are the key properties of (2E)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-4-methyl-1-benzofuran-3-one?
(2E)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-4-methyl-1-benzofuran-3-one has a molecular weight of 551.64 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-4-methyl-1-benzofuran-3-one is sourced from PubChem (CID 95399275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).