[(E)-[2-(7-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate

C18H12BrN3O3 — CID 135423809

IUPAC[(E)-[2-(7-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate
SMILESCC(=O)O/N=C1/C(c2c(O)[nH]c3c(Br)cccc23)=Nc2ccccc21
InChIInChI=1S/C18H12BrN3O3/c1-9(23)25-22-16-10-5-2-3-8-13(10)20-17(16)14-11-6-4-7-12(19)15(11)21-18(14)24/h2-8,21,24H,1H3/b22-16+
InChIKeyCHULSJBNZJIYCG-CJLVFECKSA-N
MW398.22 g/mol
LogP4.04
Rot. Bonds2

About [(E)-[2-(7-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate

[(E)-[2-(7-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate (PubChem CID 135423809) has the molecular formula C18H12BrN3O3 and a molecular weight of 398.22 g/mol. Its IUPAC name is [(E)-[2-(7-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[2-(7-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate
PubChem CID135423809
Molecular FormulaC18H12BrN3O3
Molecular Weight398.22 g/mol
Exact Mass397.01
IUPAC Name[(E)-[2-(7-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate
SMILESCC(=O)O/N=C1/C(c2c(O)[nH]c3c(Br)cccc23)=Nc2ccccc21
InChIInChI=1S/C18H12BrN3O3/c1-9(23)25-22-16-10-5-2-3-8-13(10)20-17(16)14-11-6-4-7-12(19)15(11)21-18(14)24/h2-8,21,24H,1H3/b22-16+
InChIKeyCHULSJBNZJIYCG-CJLVFECKSA-N
XLogP4.04
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.22
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_imine_A(9)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-[2-(7-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate 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 [(E)-[2-(7-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate?
The IUPAC name of [(E)-[2-(7-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate (CID 135423809) is [(E)-[2-(7-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate.
What is the SMILES notation for [(E)-[2-(7-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate?
The canonical SMILES for [(E)-[2-(7-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate is CC(=O)O/N=C1/C(c2c(O)[nH]c3c(Br)cccc23)=Nc2ccccc21.
What is the InChIKey of [(E)-[2-(7-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate?
The InChIKey is CHULSJBNZJIYCG-CJLVFECKSA-N. The full InChI is InChI=1S/C18H12BrN3O3/c1-9(23)25-22-16-10-5-2-3-8-13(10)20-17(16)14-11-6-4-7-12(19)15(11)21-18(14)24/h2-8,21,24H,1H3/b22-16+.
What are the key properties of [(E)-[2-(7-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate?
[(E)-[2-(7-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate has a molecular weight of 398.22 g/mol, XLogP of 4.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-(7-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate is sourced from PubChem (CID 135423809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).