(3Z)-3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one

C22H24BrNO3 — CID 126126060

IUPAC(3Z)-3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
SMILESCCOc1cc(Br)c(/C=C2\C(=O)N(CC(C)C)c3ccccc32)cc1OC
InChIInChI=1S/C22H24BrNO3/c1-5-27-21-12-18(23)15(11-20(21)26-4)10-17-16-8-6-7-9-19(16)24(22(17)25)13-14(2)3/h6-12,14H,5,13H2,1-4H3/b17-10-
InChIKeyUDNYYPSJXSMHEN-YVLHZVERSA-N
MW430.34 g/mol
LogP5.40
Rot. Bonds6

About (3Z)-3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one

(3Z)-3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one (PubChem CID 126126060) has the molecular formula C22H24BrNO3 and a molecular weight of 430.34 g/mol. Its IUPAC name is (3Z)-3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
PubChem CID126126060
Molecular FormulaC22H24BrNO3
Molecular Weight430.34 g/mol
Exact Mass429.09
IUPAC Name(3Z)-3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
SMILESCCOc1cc(Br)c(/C=C2\C(=O)N(CC(C)C)c3ccccc32)cc1OC
InChIInChI=1S/C22H24BrNO3/c1-5-27-21-12-18(23)15(11-20(21)26-4)10-17-16-8-6-7-9-19(16)24(22(17)25)13-14(2)3/h6-12,14H,5,13H2,1-4H3/b17-10-
InChIKeyUDNYYPSJXSMHEN-YVLHZVERSA-N
XLogP5.40
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.34
LogP ≤ 55.40
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

(3Z)-3-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
CID 126118417
2-[5-bromo-2-methoxy-4-[(Z)-(2-oxo-1-propylindol-3-ylidene)methyl]phenoxy]acetic acid
CID 126120616
(3Z)-3-[(2,4-dimethoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
CID 126141856
(3Z)-3-[(2-ethoxynaphthalen-1-yl)methylidene]-1-(2-methylpropyl)indol-2-one
CID 126120865
(3Z)-3-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
CID 126121163
3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1H-indol-2-one
CID 4569267
(3Z)-3-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one
CID 126116448
(3Z)-3-[(4,5-dimethoxy-2-methylphenyl)methylidene]-1-ethylindol-2-one
CID 126119662
(3E)-3-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-ethylindol-2-one
CID 126204603
(3Z)-3-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
CID 126122608
(3Z)-3-[(2,4-diethoxyphenyl)methylidene]-1-ethylindol-2-one
CID 126117097
(4E)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1323050

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one?
The IUPAC name of (3Z)-3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one (CID 126126060) is (3Z)-3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one.
What is the SMILES notation for (3Z)-3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one?
The canonical SMILES for (3Z)-3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one is CCOc1cc(Br)c(/C=C2\C(=O)N(CC(C)C)c3ccccc32)cc1OC.
What is the InChIKey of (3Z)-3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one?
The InChIKey is UDNYYPSJXSMHEN-YVLHZVERSA-N. The full InChI is InChI=1S/C22H24BrNO3/c1-5-27-21-12-18(23)15(11-20(21)26-4)10-17-16-8-6-7-9-19(16)24(22(17)25)13-14(2)3/h6-12,14H,5,13H2,1-4H3/b17-10-.
What are the key properties of (3Z)-3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one?
(3Z)-3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one has a molecular weight of 430.34 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one is sourced from PubChem (CID 126126060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).