2-bromo-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide

C20H20BrN3O — CID 6901763

IUPAC2-bromo-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide
SMILESCN1/C(=C\C=N\NC(=O)c2ccccc2Br)C(C)(C)c2ccccc21
InChIInChI=1S/C20H20BrN3O/c1-20(2)15-9-5-7-11-17(15)24(3)18(20)12-13-22-23-19(25)14-8-4-6-10-16(14)21/h4-13H,1-3H3,(H,23,25)/b18-12-,22-13+
InChIKeyAHHYRYPJQFSHMQ-MYECPZRPSA-N
MW398.30 g/mol
LogP4.48
Rot. Bonds3

About 2-bromo-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide

2-bromo-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide (PubChem CID 6901763) has the molecular formula C20H20BrN3O and a molecular weight of 398.30 g/mol. Its IUPAC name is 2-bromo-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide
PubChem CID6901763
Molecular FormulaC20H20BrN3O
Molecular Weight398.30 g/mol
Exact Mass397.08
IUPAC Name2-bromo-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide
SMILESCN1/C(=C\C=N\NC(=O)c2ccccc2Br)C(C)(C)c2ccccc21
InChIInChI=1S/C20H20BrN3O/c1-20(2)15-9-5-7-11-17(15)24(3)18(20)12-13-22-23-19(25)14-8-4-6-10-16(14)21/h4-13H,1-3H3,(H,23,25)/b18-12-,22-13+
InChIKeyAHHYRYPJQFSHMQ-MYECPZRPSA-N
XLogP4.48
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-bromo-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide 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 2-bromo-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide?
The IUPAC name of 2-bromo-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide (CID 6901763) is 2-bromo-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide.
What is the SMILES notation for 2-bromo-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide?
The canonical SMILES for 2-bromo-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide is CN1/C(=C\C=N\NC(=O)c2ccccc2Br)C(C)(C)c2ccccc21.
What is the InChIKey of 2-bromo-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide?
The InChIKey is AHHYRYPJQFSHMQ-MYECPZRPSA-N. The full InChI is InChI=1S/C20H20BrN3O/c1-20(2)15-9-5-7-11-17(15)24(3)18(20)12-13-22-23-19(25)14-8-4-6-10-16(14)21/h4-13H,1-3H3,(H,23,25)/b18-12-,22-13+.
What are the key properties of 2-bromo-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide?
2-bromo-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide has a molecular weight of 398.30 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide is sourced from PubChem (CID 6901763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).