1-[2-(4-bromophenoxy)-2-methylpropanoyl]indole-3-carbohydrazide

C19H18BrN3O3 — CID 99971117

IUPAC1-[2-(4-bromophenoxy)-2-methylpropanoyl]indole-3-carbohydrazide
SMILESCC(C)(Oc1ccc(Br)cc1)C(=O)n1cc(C(=O)NN)c2ccccc21
InChIInChI=1S/C19H18BrN3O3/c1-19(2,26-13-9-7-12(20)8-10-13)18(25)23-11-15(17(24)22-21)14-5-3-4-6-16(14)23/h3-11H,21H2,1-2H3,(H,22,24)
InChIKeyOPQCOWBLAKRWTP-UHFFFAOYSA-N
MW416.28 g/mol
LogP3.51
Rot. Bonds4

About 1-[2-(4-bromophenoxy)-2-methylpropanoyl]indole-3-carbohydrazide

1-[2-(4-bromophenoxy)-2-methylpropanoyl]indole-3-carbohydrazide (PubChem CID 99971117) has the molecular formula C19H18BrN3O3 and a molecular weight of 416.28 g/mol. Its IUPAC name is 1-[2-(4-bromophenoxy)-2-methylpropanoyl]indole-3-carbohydrazide.

Molecular Properties

Compound Name1-[2-(4-bromophenoxy)-2-methylpropanoyl]indole-3-carbohydrazide
PubChem CID99971117
Molecular FormulaC19H18BrN3O3
Molecular Weight416.28 g/mol
Exact Mass415.05
IUPAC Name1-[2-(4-bromophenoxy)-2-methylpropanoyl]indole-3-carbohydrazide
SMILESCC(C)(Oc1ccc(Br)cc1)C(=O)n1cc(C(=O)NN)c2ccccc21
InChIInChI=1S/C19H18BrN3O3/c1-19(2,26-13-9-7-12(20)8-10-13)18(25)23-11-15(17(24)22-21)14-5-3-4-6-16(14)23/h3-11H,21H2,1-2H3,(H,22,24)
InChIKeyOPQCOWBLAKRWTP-UHFFFAOYSA-N
XLogP3.51
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-[2-(4-bromophenoxy)-2-methylpropanoyl]indole-3-carbohydrazide?
The IUPAC name of 1-[2-(4-bromophenoxy)-2-methylpropanoyl]indole-3-carbohydrazide (CID 99971117) is 1-[2-(4-bromophenoxy)-2-methylpropanoyl]indole-3-carbohydrazide.
What is the SMILES notation for 1-[2-(4-bromophenoxy)-2-methylpropanoyl]indole-3-carbohydrazide?
The canonical SMILES for 1-[2-(4-bromophenoxy)-2-methylpropanoyl]indole-3-carbohydrazide is CC(C)(Oc1ccc(Br)cc1)C(=O)n1cc(C(=O)NN)c2ccccc21.
What is the InChIKey of 1-[2-(4-bromophenoxy)-2-methylpropanoyl]indole-3-carbohydrazide?
The InChIKey is OPQCOWBLAKRWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O3/c1-19(2,26-13-9-7-12(20)8-10-13)18(25)23-11-15(17(24)22-21)14-5-3-4-6-16(14)23/h3-11H,21H2,1-2H3,(H,22,24).
What are the key properties of 1-[2-(4-bromophenoxy)-2-methylpropanoyl]indole-3-carbohydrazide?
1-[2-(4-bromophenoxy)-2-methylpropanoyl]indole-3-carbohydrazide has a molecular weight of 416.28 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenoxy)-2-methylpropanoyl]indole-3-carbohydrazide is sourced from PubChem (CID 99971117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).