(3E)-3-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1-methylindol-2-one

C21H23NO3 — CID 7972144

IUPAC(3E)-3-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1-methylindol-2-one
SMILESCOc1ccc(/C=C2/C(=O)N(C)c3ccccc32)cc1OCC(C)C
InChIInChI=1S/C21H23NO3/c1-14(2)13-25-20-12-15(9-10-19(20)24-4)11-17-16-7-5-6-8-18(16)22(3)21(17)23/h5-12,14H,13H2,1-4H3/b17-11+
InChIKeyQMTFDPIECMJXQM-GZTJUZNOSA-N
MW337.42 g/mol
LogP4.25
Rot. Bonds5

About (3E)-3-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1-methylindol-2-one

(3E)-3-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1-methylindol-2-one (PubChem CID 7972144) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is (3E)-3-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1-methylindol-2-one.

Molecular Properties

Compound Name(3E)-3-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1-methylindol-2-one
PubChem CID7972144
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name(3E)-3-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1-methylindol-2-one
SMILESCOc1ccc(/C=C2/C(=O)N(C)c3ccccc32)cc1OCC(C)C
InChIInChI=1S/C21H23NO3/c1-14(2)13-25-20-12-15(9-10-19(20)24-4)11-17-16-7-5-6-8-18(16)22(3)21(17)23/h5-12,14H,13H2,1-4H3/b17-11+
InChIKeyQMTFDPIECMJXQM-GZTJUZNOSA-N
XLogP4.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-[(4Z)-4-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 9368093
2-[(4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 9367900
3-[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1-methylindol-2-one
CID 5215498
(5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
CID 19109512
(3E)-1-methyl-3-[(2,4,5-trimethoxyphenyl)methylidene]indol-2-one
CID 7528411
3-[(5-bromo-2-methoxyphenyl)methylidene]-1-methylindol-2-one
CID 3496594
(3E)-3-[(3-bromophenyl)methylidene]-1-methylindol-2-one
CID 112979029
2-[(4Z)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetate
CID 9367943
3-[(4-fluorophenyl)methylidene]-1-methylindol-2-one
CID 964242
(3E)-5-chloro-3-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1H-indol-2-one
CID 7947119
1-methyl-3-[(4-phenylphenyl)methylidene]indol-2-one
CID 4209070
(3Z)-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-propylindol-2-one
CID 126119197

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1-methylindol-2-one?
The IUPAC name of (3E)-3-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1-methylindol-2-one (CID 7972144) is (3E)-3-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1-methylindol-2-one.
What is the SMILES notation for (3E)-3-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1-methylindol-2-one?
The canonical SMILES for (3E)-3-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1-methylindol-2-one is COc1ccc(/C=C2/C(=O)N(C)c3ccccc32)cc1OCC(C)C.
What is the InChIKey of (3E)-3-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1-methylindol-2-one?
The InChIKey is QMTFDPIECMJXQM-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H23NO3/c1-14(2)13-25-20-12-15(9-10-19(20)24-4)11-17-16-7-5-6-8-18(16)22(3)21(17)23/h5-12,14H,13H2,1-4H3/b17-11+.
What are the key properties of (3E)-3-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1-methylindol-2-one?
(3E)-3-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1-methylindol-2-one has a molecular weight of 337.42 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1-methylindol-2-one is sourced from PubChem (CID 7972144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).