(4Z)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione

C28H22N2O7 — CID 108715724

IUPAC(4Z)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione
SMILESCCOc1cc(C2/C(=C(/O)c3c[nH]c4ccccc34)C(=O)C(=O)N2c2ccc3c(c2)OCO3)ccc1O
InChIInChI=1S/C28H22N2O7/c1-2-35-22-11-15(7-9-20(22)31)25-24(26(32)18-13-29-19-6-4-3-5-17(18)19)27(33)28(34)30(25)16-8-10-21-23(12-16)37-14-36-21/h3-13,25,29,31-32H,2,14H2,1H3/b26-24-
InChIKeySJNLCSCQQDLVOQ-LCUIJRPUSA-N
MW498.49 g/mol
LogP4.63
Rot. Bonds5

About (4Z)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione

(4Z)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108715724) has the molecular formula C28H22N2O7 and a molecular weight of 498.49 g/mol. Its IUPAC name is (4Z)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione
PubChem CID108715724
Molecular FormulaC28H22N2O7
Molecular Weight498.49 g/mol
Exact Mass498.14
IUPAC Name(4Z)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione
SMILESCCOc1cc(C2/C(=C(/O)c3c[nH]c4ccccc34)C(=O)C(=O)N2c2ccc3c(c2)OCO3)ccc1O
InChIInChI=1S/C28H22N2O7/c1-2-35-22-11-15(7-9-20(22)31)25-24(26(32)18-13-29-19-6-4-3-5-17(18)19)27(33)28(34)30(25)16-8-10-21-23(12-16)37-14-36-21/h3-13,25,29,31-32H,2,14H2,1H3/b26-24-
InChIKeySJNLCSCQQDLVOQ-LCUIJRPUSA-N
XLogP4.63
TPSA121.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.49
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-1-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione
CID 108674670
(4E)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108715805
(4E)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 108715760
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108715739
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108715746
(4E)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108715759
(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108585455
(4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609201
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598267
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chloro-4-fluorophenyl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108715867
(4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108681162
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584048

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione (CID 108715724) is (4Z)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(/O)c3c[nH]c4ccccc34)C(=O)C(=O)N2c2ccc3c(c2)OCO3)ccc1O.
What is the InChIKey of (4Z)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is SJNLCSCQQDLVOQ-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H22N2O7/c1-2-35-22-11-15(7-9-20(22)31)25-24(26(32)18-13-29-19-6-4-3-5-17(18)19)27(33)28(34)30(25)16-8-10-21-23(12-16)37-14-36-21/h3-13,25,29,31-32H,2,14H2,1H3/b26-24-.
What are the key properties of (4Z)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione?
(4Z)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 498.49 g/mol, XLogP of 4.63, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108715724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).