2-(1-benzyl-2-bromo-5-methoxyindol-3-yl)acetohydrazide

C18H18BrN3O2 — CID 10068833

IUPAC2-(1-benzyl-2-bromo-5-methoxyindol-3-yl)acetohydrazide
SMILESCOc1ccc2c(c1)c(CC(=O)NN)c(Br)n2Cc1ccccc1
InChIInChI=1S/C18H18BrN3O2/c1-24-13-7-8-16-14(9-13)15(10-17(23)21-20)18(19)22(16)11-12-5-3-2-4-6-12/h2-9H,10-11,20H2,1H3,(H,21,23)
InChIKeyBHQHXHOQKMABIA-UHFFFAOYSA-N
MW388.27 g/mol
LogP2.99
Rot. Bonds5

About 2-(1-benzyl-2-bromo-5-methoxyindol-3-yl)acetohydrazide

2-(1-benzyl-2-bromo-5-methoxyindol-3-yl)acetohydrazide (PubChem CID 10068833) has the molecular formula C18H18BrN3O2 and a molecular weight of 388.27 g/mol. Its IUPAC name is 2-(1-benzyl-2-bromo-5-methoxyindol-3-yl)acetohydrazide.

Molecular Properties

Compound Name2-(1-benzyl-2-bromo-5-methoxyindol-3-yl)acetohydrazide
PubChem CID10068833
Molecular FormulaC18H18BrN3O2
Molecular Weight388.27 g/mol
Exact Mass387.06
IUPAC Name2-(1-benzyl-2-bromo-5-methoxyindol-3-yl)acetohydrazide
SMILESCOc1ccc2c(c1)c(CC(=O)NN)c(Br)n2Cc1ccccc1
InChIInChI=1S/C18H18BrN3O2/c1-24-13-7-8-16-14(9-13)15(10-17(23)21-20)18(19)22(16)11-12-5-3-2-4-6-12/h2-9H,10-11,20H2,1H3,(H,21,23)
InChIKeyBHQHXHOQKMABIA-UHFFFAOYSA-N
XLogP2.99
TPSA69.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-2-bromo-5-methoxyindol-3-yl)acetohydrazide?
The IUPAC name of 2-(1-benzyl-2-bromo-5-methoxyindol-3-yl)acetohydrazide (CID 10068833) is 2-(1-benzyl-2-bromo-5-methoxyindol-3-yl)acetohydrazide.
What is the SMILES notation for 2-(1-benzyl-2-bromo-5-methoxyindol-3-yl)acetohydrazide?
The canonical SMILES for 2-(1-benzyl-2-bromo-5-methoxyindol-3-yl)acetohydrazide is COc1ccc2c(c1)c(CC(=O)NN)c(Br)n2Cc1ccccc1.
What is the InChIKey of 2-(1-benzyl-2-bromo-5-methoxyindol-3-yl)acetohydrazide?
The InChIKey is BHQHXHOQKMABIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O2/c1-24-13-7-8-16-14(9-13)15(10-17(23)21-20)18(19)22(16)11-12-5-3-2-4-6-12/h2-9H,10-11,20H2,1H3,(H,21,23).
What are the key properties of 2-(1-benzyl-2-bromo-5-methoxyindol-3-yl)acetohydrazide?
2-(1-benzyl-2-bromo-5-methoxyindol-3-yl)acetohydrazide has a molecular weight of 388.27 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-2-bromo-5-methoxyindol-3-yl)acetohydrazide is sourced from PubChem (CID 10068833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).