(3E)-3-[(5-bromo-1H-indol-3-yl)methylidene]-1-ethylindol-2-one

C19H15BrN2O — CID 126200184

IUPAC(3E)-3-[(5-bromo-1H-indol-3-yl)methylidene]-1-ethylindol-2-one
SMILESCCN1C(=O)/C(=C/c2c[nH]c3ccc(Br)cc23)c2ccccc21
InChIInChI=1S/C19H15BrN2O/c1-2-22-18-6-4-3-5-14(18)16(19(22)23)9-12-11-21-17-8-7-13(20)10-15(12)17/h3-11,21H,2H2,1H3/b16-9+
InChIKeyIWHBCXASTQACNF-CXUHLZMHSA-N
MW367.25 g/mol
LogP4.84
Rot. Bonds2

About (3E)-3-[(5-bromo-1H-indol-3-yl)methylidene]-1-ethylindol-2-one

(3E)-3-[(5-bromo-1H-indol-3-yl)methylidene]-1-ethylindol-2-one (PubChem CID 126200184) has the molecular formula C19H15BrN2O and a molecular weight of 367.25 g/mol. Its IUPAC name is (3E)-3-[(5-bromo-1H-indol-3-yl)methylidene]-1-ethylindol-2-one.

Molecular Properties

Compound Name(3E)-3-[(5-bromo-1H-indol-3-yl)methylidene]-1-ethylindol-2-one
PubChem CID126200184
Molecular FormulaC19H15BrN2O
Molecular Weight367.25 g/mol
Exact Mass366.04
IUPAC Name(3E)-3-[(5-bromo-1H-indol-3-yl)methylidene]-1-ethylindol-2-one
SMILESCCN1C(=O)/C(=C/c2c[nH]c3ccc(Br)cc23)c2ccccc21
InChIInChI=1S/C19H15BrN2O/c1-2-22-18-6-4-3-5-14(18)16(19(22)23)9-12-11-21-17-8-7-13(20)10-15(12)17/h3-11,21H,2H2,1H3/b16-9+
InChIKeyIWHBCXASTQACNF-CXUHLZMHSA-N
XLogP4.84
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.25
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(5-bromo-1H-indol-3-yl)methylidene]-1-ethylindol-2-one?
The IUPAC name of (3E)-3-[(5-bromo-1H-indol-3-yl)methylidene]-1-ethylindol-2-one (CID 126200184) is (3E)-3-[(5-bromo-1H-indol-3-yl)methylidene]-1-ethylindol-2-one.
What is the SMILES notation for (3E)-3-[(5-bromo-1H-indol-3-yl)methylidene]-1-ethylindol-2-one?
The canonical SMILES for (3E)-3-[(5-bromo-1H-indol-3-yl)methylidene]-1-ethylindol-2-one is CCN1C(=O)/C(=C/c2c[nH]c3ccc(Br)cc23)c2ccccc21.
What is the InChIKey of (3E)-3-[(5-bromo-1H-indol-3-yl)methylidene]-1-ethylindol-2-one?
The InChIKey is IWHBCXASTQACNF-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H15BrN2O/c1-2-22-18-6-4-3-5-14(18)16(19(22)23)9-12-11-21-17-8-7-13(20)10-15(12)17/h3-11,21H,2H2,1H3/b16-9+.
What are the key properties of (3E)-3-[(5-bromo-1H-indol-3-yl)methylidene]-1-ethylindol-2-one?
(3E)-3-[(5-bromo-1H-indol-3-yl)methylidene]-1-ethylindol-2-one has a molecular weight of 367.25 g/mol, XLogP of 4.84, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(5-bromo-1H-indol-3-yl)methylidene]-1-ethylindol-2-one is sourced from PubChem (CID 126200184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).