(3Z)-3-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one

C22H21Br2NO2 — CID 126122608

IUPAC(3Z)-3-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
SMILESC=CCOc1c(Br)cc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)cc1Br
InChIInChI=1S/C22H21Br2NO2/c1-4-9-27-21-18(23)11-15(12-19(21)24)10-17-16-7-5-6-8-20(16)25(22(17)26)13-14(2)3/h4-8,10-12,14H,1,9,13H2,2-3H3/b17-10-
InChIKeyLNNLDCKWWKVXMY-YVLHZVERSA-N
MW491.22 g/mol
LogP6.32
Rot. Bonds6

About (3Z)-3-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one

(3Z)-3-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one (PubChem CID 126122608) has the molecular formula C22H21Br2NO2 and a molecular weight of 491.22 g/mol. Its IUPAC name is (3Z)-3-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
PubChem CID126122608
Molecular FormulaC22H21Br2NO2
Molecular Weight491.22 g/mol
Exact Mass488.99
IUPAC Name(3Z)-3-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
SMILESC=CCOc1c(Br)cc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)cc1Br
InChIInChI=1S/C22H21Br2NO2/c1-4-9-27-21-18(23)11-15(12-19(21)24)10-17-16-7-5-6-8-20(16)25(22(17)26)13-14(2)3/h4-8,10-12,14H,1,9,13H2,2-3H3/b17-10-
InChIKeyLNNLDCKWWKVXMY-YVLHZVERSA-N
XLogP6.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.22
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one
CID 126117128
(3Z)-3-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-(2-methylpropyl)indol-2-one
CID 126125228
(3Z)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-propylindol-2-one
CID 126127135
(3Z)-3-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
CID 126121163
(3Z)-3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one
CID 126126405
(3Z)-3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
CID 126126060
(3Z)-3-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-propylindol-2-one
CID 126116778
(3Z)-1-ethyl-3-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]indol-2-one
CID 126118077
(3Z)-3-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
CID 126118417
(3Z)-3-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
CID 126128596
(3Z)-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one
CID 126128601
(3Z)-3-[(2-ethoxynaphthalen-1-yl)methylidene]-1-(2-methylpropyl)indol-2-one
CID 126120865

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one?
The IUPAC name of (3Z)-3-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one (CID 126122608) is (3Z)-3-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one.
What is the SMILES notation for (3Z)-3-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one?
The canonical SMILES for (3Z)-3-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one is C=CCOc1c(Br)cc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)cc1Br.
What is the InChIKey of (3Z)-3-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one?
The InChIKey is LNNLDCKWWKVXMY-YVLHZVERSA-N. The full InChI is InChI=1S/C22H21Br2NO2/c1-4-9-27-21-18(23)11-15(12-19(21)24)10-17-16-7-5-6-8-20(16)25(22(17)26)13-14(2)3/h4-8,10-12,14H,1,9,13H2,2-3H3/b17-10-.
What are the key properties of (3Z)-3-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one?
(3Z)-3-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one has a molecular weight of 491.22 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one is sourced from PubChem (CID 126122608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).