(3Z)-3-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1-propylindol-2-one

C20H19NO4 — CID 126125874

IUPAC(3Z)-3-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1-propylindol-2-one
SMILESCCCN1C(=O)/C(=C\c2cc3c(cc2OC)OCO3)c2ccccc21
InChIInChI=1S/C20H19NO4/c1-3-8-21-16-7-5-4-6-14(16)15(20(21)22)9-13-10-18-19(25-12-24-18)11-17(13)23-2/h4-7,9-11H,3,8,12H2,1-2H3/b15-9-
InChIKeyWYEWMPQUSHXSRJ-DHDCSXOGSA-N
MW337.38 g/mol
LogP3.72
Rot. Bonds4

About (3Z)-3-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1-propylindol-2-one

(3Z)-3-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1-propylindol-2-one (PubChem CID 126125874) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is (3Z)-3-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1-propylindol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1-propylindol-2-one
PubChem CID126125874
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name(3Z)-3-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1-propylindol-2-one
SMILESCCCN1C(=O)/C(=C\c2cc3c(cc2OC)OCO3)c2ccccc21
InChIInChI=1S/C20H19NO4/c1-3-8-21-16-7-5-4-6-14(16)15(20(21)22)9-13-10-18-19(25-12-24-18)11-17(13)23-2/h4-7,9-11H,3,8,12H2,1-2H3/b15-9-
InChIKeyWYEWMPQUSHXSRJ-DHDCSXOGSA-N
XLogP3.72
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3-[(2,5-dimethoxyphenyl)methylidene]-1-ethylindol-2-one
CID 126120168
2-[5-bromo-2-methoxy-4-[(Z)-(2-oxo-1-propylindol-3-ylidene)methyl]phenoxy]acetic acid
CID 126120616
(3E)-3-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-ethylindol-2-one
CID 126202963
(3Z)-3-[(4,5-dimethoxy-2-methylphenyl)methylidene]-1-ethylindol-2-one
CID 126119662
(3E)-1-methyl-3-[(2,4,5-trimethoxyphenyl)methylidene]indol-2-one
CID 7528411
3-[(2,5-dimethoxyphenyl)methylidene]-1-(morpholin-4-ylmethyl)indol-2-one
CID 91050596
(3Z)-3-[(2,4-dimethoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
CID 126141856
(4Z)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(3-ethoxy-2-methoxyphenyl)methylidene]isoquinoline-1,3-dione
CID 94850927
(3E)-3-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-ethylindol-2-one
CID 126204603
(3Z)-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-propylindol-2-one
CID 126119197
3-(2-methoxyphenyl)-2-[(E)-(2-oxo-1-propylindol-3-ylidene)methyl]quinazolin-4-one
CID 39861690
(5E)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2186162

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1-propylindol-2-one?
The IUPAC name of (3Z)-3-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1-propylindol-2-one (CID 126125874) is (3Z)-3-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1-propylindol-2-one.
What is the SMILES notation for (3Z)-3-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1-propylindol-2-one?
The canonical SMILES for (3Z)-3-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1-propylindol-2-one is CCCN1C(=O)/C(=C\c2cc3c(cc2OC)OCO3)c2ccccc21.
What is the InChIKey of (3Z)-3-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1-propylindol-2-one?
The InChIKey is WYEWMPQUSHXSRJ-DHDCSXOGSA-N. The full InChI is InChI=1S/C20H19NO4/c1-3-8-21-16-7-5-4-6-14(16)15(20(21)22)9-13-10-18-19(25-12-24-18)11-17(13)23-2/h4-7,9-11H,3,8,12H2,1-2H3/b15-9-.
What are the key properties of (3Z)-3-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1-propylindol-2-one?
(3Z)-3-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1-propylindol-2-one has a molecular weight of 337.38 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1-propylindol-2-one is sourced from PubChem (CID 126125874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).