(3Z)-5-bromo-3-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-1H-indol-2-one

C22H23BrN2O4 — CID 155536803

IUPAC(3Z)-5-bromo-3-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-1H-indol-2-one
SMILESCOc1cc(/C=C2\C(=O)Nc3ccc(Br)cc32)ccc1OCCN1CCOCC1
InChIInChI=1S/C22H23BrN2O4/c1-27-21-13-15(2-5-20(21)29-11-8-25-6-9-28-10-7-25)12-18-17-14-16(23)3-4-19(17)24-22(18)26/h2-5,12-14H,6-11H2,1H3,(H,24,26)/b18-12-
InChIKeyBSXFQGNEBRWKIV-PDGQHHTCSA-N
MW459.34 g/mol
LogP3.66
Rot. Bonds6

About (3Z)-5-bromo-3-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-1H-indol-2-one

(3Z)-5-bromo-3-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-1H-indol-2-one (PubChem CID 155536803) has the molecular formula C22H23BrN2O4 and a molecular weight of 459.34 g/mol. Its IUPAC name is (3Z)-5-bromo-3-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-bromo-3-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-1H-indol-2-one
PubChem CID155536803
Molecular FormulaC22H23BrN2O4
Molecular Weight459.34 g/mol
Exact Mass458.08
IUPAC Name(3Z)-5-bromo-3-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-1H-indol-2-one
SMILESCOc1cc(/C=C2\C(=O)Nc3ccc(Br)cc32)ccc1OCCN1CCOCC1
InChIInChI=1S/C22H23BrN2O4/c1-27-21-13-15(2-5-20(21)29-11-8-25-6-9-28-10-7-25)12-18-17-14-16(23)3-4-19(17)24-22(18)26/h2-5,12-14H,6-11H2,1H3,(H,24,26)/b18-12-
InChIKeyBSXFQGNEBRWKIV-PDGQHHTCSA-N
XLogP3.66
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-bromo-3-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-bromo-3-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-1H-indol-2-one (CID 155536803) is (3Z)-5-bromo-3-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-bromo-3-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-bromo-3-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-1H-indol-2-one is COc1cc(/C=C2\C(=O)Nc3ccc(Br)cc32)ccc1OCCN1CCOCC1.
What is the InChIKey of (3Z)-5-bromo-3-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-1H-indol-2-one?
The InChIKey is BSXFQGNEBRWKIV-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H23BrN2O4/c1-27-21-13-15(2-5-20(21)29-11-8-25-6-9-28-10-7-25)12-18-17-14-16(23)3-4-19(17)24-22(18)26/h2-5,12-14H,6-11H2,1H3,(H,24,26)/b18-12-.
What are the key properties of (3Z)-5-bromo-3-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-1H-indol-2-one?
(3Z)-5-bromo-3-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-1H-indol-2-one has a molecular weight of 459.34 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-bromo-3-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 155536803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).