(3E)-5-chloro-3-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1H-indol-2-one

C20H20ClNO3 — CID 7947119

IUPAC(3E)-5-chloro-3-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1H-indol-2-one
SMILESCOc1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)cc1OCC(C)C
InChIInChI=1S/C20H20ClNO3/c1-12(2)11-25-19-9-13(4-7-18(19)24-3)8-16-15-10-14(21)5-6-17(15)22-20(16)23/h4-10,12H,11H2,1-3H3,(H,22,23)/b16-8+
InChIKeyYZSCKCUADZJNAA-LZYBPNLTSA-N
MW357.84 g/mol
LogP4.88
Rot. Bonds5

About (3E)-5-chloro-3-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1H-indol-2-one

(3E)-5-chloro-3-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1H-indol-2-one (PubChem CID 7947119) has the molecular formula C20H20ClNO3 and a molecular weight of 357.84 g/mol. Its IUPAC name is (3E)-5-chloro-3-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-chloro-3-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1H-indol-2-one
PubChem CID7947119
Molecular FormulaC20H20ClNO3
Molecular Weight357.84 g/mol
Exact Mass357.11
IUPAC Name(3E)-5-chloro-3-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1H-indol-2-one
SMILESCOc1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)cc1OCC(C)C
InChIInChI=1S/C20H20ClNO3/c1-12(2)11-25-19-9-13(4-7-18(19)24-3)8-16-15-10-14(21)5-6-17(15)22-20(16)23/h4-10,12H,11H2,1-3H3,(H,22,23)/b16-8+
InChIKeyYZSCKCUADZJNAA-LZYBPNLTSA-N
XLogP4.88
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 54.88
H-Bond Donors ≤ 51
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

(3E)-5-chloro-3-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one
CID 9252271
(3E)-5-chloro-3-[(2-methoxy-5-propan-2-ylphenyl)methylidene]-1H-indol-2-one
CID 112979126
(3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-chloro-1H-indol-2-one
CID 6091635
(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 727477
(3E)-5-fluoro-3-[(4-methoxy-3-propan-2-ylphenyl)methylidene]-1H-indol-2-one
CID 22500239
5-chloro-3-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-1H-indol-2-one
CID 71949569
6-chloro-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1H-indol-2-one
CID 78212058
(3E)-6-chloro-3-[[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-1H-indol-2-one
CID 21370180
5-chloro-3-[(4-prop-2-enoxyphenyl)methylidene]-1H-indol-2-one
CID 3498015
3-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-chloro-1H-indol-2-one
CID 4815875
3-[(4-tert-butylphenyl)methylidene]-5-chloro-1H-indol-2-one
CID 4605716
(3Z)-5-chloro-3-[[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-1H-indol-2-one
CID 171663391

Frequently Asked Questions

What is the IUPAC name of (3E)-5-chloro-3-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-5-chloro-3-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1H-indol-2-one (CID 7947119) is (3E)-5-chloro-3-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-5-chloro-3-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-5-chloro-3-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1H-indol-2-one is COc1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)cc1OCC(C)C.
What is the InChIKey of (3E)-5-chloro-3-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1H-indol-2-one?
The InChIKey is YZSCKCUADZJNAA-LZYBPNLTSA-N. The full InChI is InChI=1S/C20H20ClNO3/c1-12(2)11-25-19-9-13(4-7-18(19)24-3)8-16-15-10-14(21)5-6-17(15)22-20(16)23/h4-10,12H,11H2,1-3H3,(H,22,23)/b16-8+.
What are the key properties of (3E)-5-chloro-3-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1H-indol-2-one?
(3E)-5-chloro-3-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1H-indol-2-one has a molecular weight of 357.84 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-chloro-3-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 7947119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).