2-bromo-N-[6-[(2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxohexyl]benzamide

C21H21BrN4O3 — CID 2131618

IUPAC2-bromo-N-[6-[(2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxohexyl]benzamide
SMILESO=C(CCCCCNC(=O)c1ccccc1Br)/N=N/c1c(O)[nH]c2ccccc12
InChIInChI=1S/C21H21BrN4O3/c22-16-10-5-3-8-14(16)20(28)23-13-7-1-2-12-18(27)25-26-19-15-9-4-6-11-17(15)24-21(19)29/h3-6,8-11,24,29H,1-2,7,12-13H2,(H,23,28)/b26-25+
InChIKeyOCGQFULLLOHETK-OCEACIFDSA-N
MW457.33 g/mol
LogP5.24
Rot. Bonds8

About 2-bromo-N-[6-[(2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxohexyl]benzamide

2-bromo-N-[6-[(2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxohexyl]benzamide (PubChem CID 2131618) has the molecular formula C21H21BrN4O3 and a molecular weight of 457.33 g/mol. Its IUPAC name is 2-bromo-N-[6-[(2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxohexyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[6-[(2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxohexyl]benzamide
PubChem CID2131618
Molecular FormulaC21H21BrN4O3
Molecular Weight457.33 g/mol
Exact Mass456.08
IUPAC Name2-bromo-N-[6-[(2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxohexyl]benzamide
SMILESO=C(CCCCCNC(=O)c1ccccc1Br)/N=N/c1c(O)[nH]c2ccccc12
InChIInChI=1S/C21H21BrN4O3/c22-16-10-5-3-8-14(16)20(28)23-13-7-1-2-12-18(27)25-26-19-15-9-4-6-11-17(15)24-21(19)29/h3-6,8-11,24,29H,1-2,7,12-13H2,(H,23,28)/b26-25+
InChIKeyOCGQFULLLOHETK-OCEACIFDSA-N
XLogP5.24
TPSA106.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.33
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[6-[(2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxohexyl]benzamide?
The IUPAC name of 2-bromo-N-[6-[(2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxohexyl]benzamide (CID 2131618) is 2-bromo-N-[6-[(2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxohexyl]benzamide.
What is the SMILES notation for 2-bromo-N-[6-[(2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxohexyl]benzamide?
The canonical SMILES for 2-bromo-N-[6-[(2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxohexyl]benzamide is O=C(CCCCCNC(=O)c1ccccc1Br)/N=N/c1c(O)[nH]c2ccccc12.
What is the InChIKey of 2-bromo-N-[6-[(2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxohexyl]benzamide?
The InChIKey is OCGQFULLLOHETK-OCEACIFDSA-N. The full InChI is InChI=1S/C21H21BrN4O3/c22-16-10-5-3-8-14(16)20(28)23-13-7-1-2-12-18(27)25-26-19-15-9-4-6-11-17(15)24-21(19)29/h3-6,8-11,24,29H,1-2,7,12-13H2,(H,23,28)/b26-25+.
What are the key properties of 2-bromo-N-[6-[(2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxohexyl]benzamide?
2-bromo-N-[6-[(2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxohexyl]benzamide has a molecular weight of 457.33 g/mol, XLogP of 5.24, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[6-[(2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxohexyl]benzamide is sourced from PubChem (CID 2131618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).