(3E)-6-bromo-3-[(E)-2-imino-4-(4-methoxyphenyl)but-3-enylidene]-1H-indol-2-one

C19H15BrN2O2 — CID 156581802

IUPAC(3E)-6-bromo-3-[(E)-2-imino-4-(4-methoxyphenyl)but-3-enylidene]-1H-indol-2-one
SMILES[H]/N=C(\C=C\c1ccc(OC)cc1)/C=C1/C(=O)Nc2cc(Br)ccc21
InChIInChI=1S/C19H15BrN2O2/c1-24-15-7-3-12(4-8-15)2-6-14(21)11-17-16-9-5-13(20)10-18(16)22-19(17)23/h2-11,21H,1H3,(H,22,23)/b6-2+,17-11+,21-14+
InChIKeyBJBDVWJMRSHUFX-NGNKPUCRSA-N
MW383.25 g/mol
LogP4.53
Rot. Bonds4

About (3E)-6-bromo-3-[(E)-2-imino-4-(4-methoxyphenyl)but-3-enylidene]-1H-indol-2-one

(3E)-6-bromo-3-[(E)-2-imino-4-(4-methoxyphenyl)but-3-enylidene]-1H-indol-2-one (PubChem CID 156581802) has the molecular formula C19H15BrN2O2 and a molecular weight of 383.25 g/mol. Its IUPAC name is (3E)-6-bromo-3-[(E)-2-imino-4-(4-methoxyphenyl)but-3-enylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-6-bromo-3-[(E)-2-imino-4-(4-methoxyphenyl)but-3-enylidene]-1H-indol-2-one
PubChem CID156581802
Molecular FormulaC19H15BrN2O2
Molecular Weight383.25 g/mol
Exact Mass382.03
IUPAC Name(3E)-6-bromo-3-[(E)-2-imino-4-(4-methoxyphenyl)but-3-enylidene]-1H-indol-2-one
SMILES[H]/N=C(\C=C\c1ccc(OC)cc1)/C=C1/C(=O)Nc2cc(Br)ccc21
InChIInChI=1S/C19H15BrN2O2/c1-24-15-7-3-12(4-8-15)2-6-14(21)11-17-16-9-5-13(20)10-18(16)22-19(17)23/h2-11,21H,1H3,(H,22,23)/b6-2+,17-11+,21-14+
InChIKeyBJBDVWJMRSHUFX-NGNKPUCRSA-N
XLogP4.53
TPSA62.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.25
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3E)-6-bromo-3-[(E)-2-imino-4-(4-methoxyphenyl)but-3-enylidene]-1H-indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E)-6-bromo-3-[(E)-2-imino-4-(4-methoxyphenyl)but-3-enylidene]-1H-indol-2-one?
The IUPAC name of (3E)-6-bromo-3-[(E)-2-imino-4-(4-methoxyphenyl)but-3-enylidene]-1H-indol-2-one (CID 156581802) is (3E)-6-bromo-3-[(E)-2-imino-4-(4-methoxyphenyl)but-3-enylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-6-bromo-3-[(E)-2-imino-4-(4-methoxyphenyl)but-3-enylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-6-bromo-3-[(E)-2-imino-4-(4-methoxyphenyl)but-3-enylidene]-1H-indol-2-one is [H]/N=C(\C=C\c1ccc(OC)cc1)/C=C1/C(=O)Nc2cc(Br)ccc21.
What is the InChIKey of (3E)-6-bromo-3-[(E)-2-imino-4-(4-methoxyphenyl)but-3-enylidene]-1H-indol-2-one?
The InChIKey is BJBDVWJMRSHUFX-NGNKPUCRSA-N. The full InChI is InChI=1S/C19H15BrN2O2/c1-24-15-7-3-12(4-8-15)2-6-14(21)11-17-16-9-5-13(20)10-18(16)22-19(17)23/h2-11,21H,1H3,(H,22,23)/b6-2+,17-11+,21-14+.
What are the key properties of (3E)-6-bromo-3-[(E)-2-imino-4-(4-methoxyphenyl)but-3-enylidene]-1H-indol-2-one?
(3E)-6-bromo-3-[(E)-2-imino-4-(4-methoxyphenyl)but-3-enylidene]-1H-indol-2-one has a molecular weight of 383.25 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-bromo-3-[(E)-2-imino-4-(4-methoxyphenyl)but-3-enylidene]-1H-indol-2-one is sourced from PubChem (CID 156581802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).