3-bromo-N-[(2-hydroxy-1H-indol-3-yl)imino]-4-methylbenzamide

C16H12BrN3O2 — CID 3249407

IUPAC3-bromo-N-[(2-hydroxy-1H-indol-3-yl)imino]-4-methylbenzamide
SMILESCc1ccc(C(=O)/N=N/c2c(O)[nH]c3ccccc23)cc1Br
InChIInChI=1S/C16H12BrN3O2/c1-9-6-7-10(8-12(9)17)15(21)20-19-14-11-4-2-3-5-13(11)18-16(14)22/h2-8,18,22H,1H3/b20-19+
InChIKeyNIZJPKMSYQYOHV-FMQUCBEESA-N
MW358.20 g/mol
LogP4.87
Rot. Bonds2

About 3-bromo-N-[(2-hydroxy-1H-indol-3-yl)imino]-4-methylbenzamide

3-bromo-N-[(2-hydroxy-1H-indol-3-yl)imino]-4-methylbenzamide (PubChem CID 3249407) has the molecular formula C16H12BrN3O2 and a molecular weight of 358.20 g/mol. Its IUPAC name is 3-bromo-N-[(2-hydroxy-1H-indol-3-yl)imino]-4-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[(2-hydroxy-1H-indol-3-yl)imino]-4-methylbenzamide
PubChem CID3249407
Molecular FormulaC16H12BrN3O2
Molecular Weight358.20 g/mol
Exact Mass357.01
IUPAC Name3-bromo-N-[(2-hydroxy-1H-indol-3-yl)imino]-4-methylbenzamide
SMILESCc1ccc(C(=O)/N=N/c2c(O)[nH]c3ccccc23)cc1Br
InChIInChI=1S/C16H12BrN3O2/c1-9-6-7-10(8-12(9)17)15(21)20-19-14-11-4-2-3-5-13(11)18-16(14)22/h2-8,18,22H,1H3/b20-19+
InChIKeyNIZJPKMSYQYOHV-FMQUCBEESA-N
XLogP4.87
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.20
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2-hydroxy-1H-indol-3-yl)imino]-4-methylbenzamide?
The IUPAC name of 3-bromo-N-[(2-hydroxy-1H-indol-3-yl)imino]-4-methylbenzamide (CID 3249407) is 3-bromo-N-[(2-hydroxy-1H-indol-3-yl)imino]-4-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[(2-hydroxy-1H-indol-3-yl)imino]-4-methylbenzamide?
The canonical SMILES for 3-bromo-N-[(2-hydroxy-1H-indol-3-yl)imino]-4-methylbenzamide is Cc1ccc(C(=O)/N=N/c2c(O)[nH]c3ccccc23)cc1Br.
What is the InChIKey of 3-bromo-N-[(2-hydroxy-1H-indol-3-yl)imino]-4-methylbenzamide?
The InChIKey is NIZJPKMSYQYOHV-FMQUCBEESA-N. The full InChI is InChI=1S/C16H12BrN3O2/c1-9-6-7-10(8-12(9)17)15(21)20-19-14-11-4-2-3-5-13(11)18-16(14)22/h2-8,18,22H,1H3/b20-19+.
What are the key properties of 3-bromo-N-[(2-hydroxy-1H-indol-3-yl)imino]-4-methylbenzamide?
3-bromo-N-[(2-hydroxy-1H-indol-3-yl)imino]-4-methylbenzamide has a molecular weight of 358.20 g/mol, XLogP of 4.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2-hydroxy-1H-indol-3-yl)imino]-4-methylbenzamide is sourced from PubChem (CID 3249407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).