methyl 3-[[1-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]thiophene-2-carboxylate

C21H16BrN3O3S — CID 3374035

IUPACmethyl 3-[[1-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1/N=N/c1c(O)n(Cc2ccc(Br)cc2)c2ccccc12
InChIInChI=1S/C21H16BrN3O3S/c1-28-21(27)19-16(10-11-29-19)23-24-18-15-4-2-3-5-17(15)25(20(18)26)12-13-6-8-14(22)9-7-13/h2-11,26H,12H2,1H3/b24-23+
InChIKeyFEOGWXICQGUXLL-WCWDXBQESA-N
MW470.35 g/mol
LogP6.42
Rot. Bonds5

About methyl 3-[[1-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]thiophene-2-carboxylate

methyl 3-[[1-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]thiophene-2-carboxylate (PubChem CID 3374035) has the molecular formula C21H16BrN3O3S and a molecular weight of 470.35 g/mol. Its IUPAC name is methyl 3-[[1-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[1-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]thiophene-2-carboxylate
PubChem CID3374035
Molecular FormulaC21H16BrN3O3S
Molecular Weight470.35 g/mol
Exact Mass469.01
IUPAC Namemethyl 3-[[1-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1/N=N/c1c(O)n(Cc2ccc(Br)cc2)c2ccccc12
InChIInChI=1S/C21H16BrN3O3S/c1-28-21(27)19-16(10-11-29-19)23-24-18-15-4-2-3-5-17(15)25(20(18)26)12-13-6-8-14(22)9-7-13/h2-11,26H,12H2,1H3/b24-23+
InChIKeyFEOGWXICQGUXLL-WCWDXBQESA-N
XLogP6.42
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.35
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze methyl 3-[[1-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]thiophene-2-carboxylate 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 methyl 3-[[1-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[1-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]thiophene-2-carboxylate (CID 3374035) is methyl 3-[[1-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[1-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[1-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]thiophene-2-carboxylate is COC(=O)c1sccc1/N=N/c1c(O)n(Cc2ccc(Br)cc2)c2ccccc12.
What is the InChIKey of methyl 3-[[1-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]thiophene-2-carboxylate?
The InChIKey is FEOGWXICQGUXLL-WCWDXBQESA-N. The full InChI is InChI=1S/C21H16BrN3O3S/c1-28-21(27)19-16(10-11-29-19)23-24-18-15-4-2-3-5-17(15)25(20(18)26)12-13-6-8-14(22)9-7-13/h2-11,26H,12H2,1H3/b24-23+.
What are the key properties of methyl 3-[[1-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]thiophene-2-carboxylate?
methyl 3-[[1-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]thiophene-2-carboxylate has a molecular weight of 470.35 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]thiophene-2-carboxylate is sourced from PubChem (CID 3374035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).