(3Z)-3-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one

C26H23BrFNO2 — CID 126116448

IUPAC(3Z)-3-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one
SMILESCC(C)CN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccccc2F)c2ccccc21
InChIInChI=1S/C26H23BrFNO2/c1-17(2)15-29-24-10-6-4-8-21(24)22(26(29)30)14-19-13-20(27)11-12-25(19)31-16-18-7-3-5-9-23(18)28/h3-14,17H,15-16H2,1-2H3/b22-14-
InChIKeyRTHXOSXBCHSIAX-HMAPJEAMSA-N
MW480.38 g/mol
LogP6.71
Rot. Bonds6

About (3Z)-3-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one

(3Z)-3-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one (PubChem CID 126116448) has the molecular formula C26H23BrFNO2 and a molecular weight of 480.38 g/mol. Its IUPAC name is (3Z)-3-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one
PubChem CID126116448
Molecular FormulaC26H23BrFNO2
Molecular Weight480.38 g/mol
Exact Mass479.09
IUPAC Name(3Z)-3-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one
SMILESCC(C)CN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccccc2F)c2ccccc21
InChIInChI=1S/C26H23BrFNO2/c1-17(2)15-29-24-10-6-4-8-21(24)22(26(29)30)14-19-13-20(27)11-12-25(19)31-16-18-7-3-5-9-23(18)28/h3-14,17H,15-16H2,1-2H3/b22-14-
InChIKeyRTHXOSXBCHSIAX-HMAPJEAMSA-N
XLogP6.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.38
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
CID 73372369
5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599752
(3Z)-3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
CID 126126060
(5Z)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126068485
(3Z)-1-ethyl-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]indol-2-one
CID 126121868
(3Z)-3-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-(2-methylpropyl)indol-2-one
CID 126125228
(5E)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6025475
5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4163952
(3Z)-3-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
CID 126118417
(3Z)-3-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
CID 126122608
3-[(5-bromo-2-methoxyphenyl)methylidene]-1-methylindol-2-one
CID 3496594
(5Z)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one
CID 126098743

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one?
The IUPAC name of (3Z)-3-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one (CID 126116448) is (3Z)-3-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one.
What is the SMILES notation for (3Z)-3-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one?
The canonical SMILES for (3Z)-3-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one is CC(C)CN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccccc2F)c2ccccc21.
What is the InChIKey of (3Z)-3-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one?
The InChIKey is RTHXOSXBCHSIAX-HMAPJEAMSA-N. The full InChI is InChI=1S/C26H23BrFNO2/c1-17(2)15-29-24-10-6-4-8-21(24)22(26(29)30)14-19-13-20(27)11-12-25(19)31-16-18-7-3-5-9-23(18)28/h3-14,17H,15-16H2,1-2H3/b22-14-.
What are the key properties of (3Z)-3-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one?
(3Z)-3-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one has a molecular weight of 480.38 g/mol, XLogP of 6.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one is sourced from PubChem (CID 126116448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).