5-bromo-3-methyl-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]-1-benzofuran-2-carbohydrazide

C20H17BrN4O3 — CID 25490154

IUPAC5-bromo-3-methyl-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]-1-benzofuran-2-carbohydrazide
SMILESCc1c(C(=O)NNC(=O)Cc2nc3ccccc3n2C)oc2ccc(Br)cc12
InChIInChI=1S/C20H17BrN4O3/c1-11-13-9-12(21)7-8-16(13)28-19(11)20(27)24-23-18(26)10-17-22-14-5-3-4-6-15(14)25(17)2/h3-9H,10H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyCOUXXSHLOSYOBV-UHFFFAOYSA-N
MW441.29 g/mol
LogP3.39
Rot. Bonds3

About 5-bromo-3-methyl-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]-1-benzofuran-2-carbohydrazide

5-bromo-3-methyl-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]-1-benzofuran-2-carbohydrazide (PubChem CID 25490154) has the molecular formula C20H17BrN4O3 and a molecular weight of 441.29 g/mol. Its IUPAC name is 5-bromo-3-methyl-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]-1-benzofuran-2-carbohydrazide.

Molecular Properties

Compound Name5-bromo-3-methyl-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]-1-benzofuran-2-carbohydrazide
PubChem CID25490154
Molecular FormulaC20H17BrN4O3
Molecular Weight441.29 g/mol
Exact Mass440.05
IUPAC Name5-bromo-3-methyl-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]-1-benzofuran-2-carbohydrazide
SMILESCc1c(C(=O)NNC(=O)Cc2nc3ccccc3n2C)oc2ccc(Br)cc12
InChIInChI=1S/C20H17BrN4O3/c1-11-13-9-12(21)7-8-16(13)28-19(11)20(27)24-23-18(26)10-17-22-14-5-3-4-6-15(14)25(17)2/h3-9H,10H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyCOUXXSHLOSYOBV-UHFFFAOYSA-N
XLogP3.39
TPSA89.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.29
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]-1-benzofuran-2-carbohydrazide?
The IUPAC name of 5-bromo-3-methyl-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]-1-benzofuran-2-carbohydrazide (CID 25490154) is 5-bromo-3-methyl-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]-1-benzofuran-2-carbohydrazide.
What is the SMILES notation for 5-bromo-3-methyl-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]-1-benzofuran-2-carbohydrazide?
The canonical SMILES for 5-bromo-3-methyl-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]-1-benzofuran-2-carbohydrazide is Cc1c(C(=O)NNC(=O)Cc2nc3ccccc3n2C)oc2ccc(Br)cc12.
What is the InChIKey of 5-bromo-3-methyl-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]-1-benzofuran-2-carbohydrazide?
The InChIKey is COUXXSHLOSYOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O3/c1-11-13-9-12(21)7-8-16(13)28-19(11)20(27)24-23-18(26)10-17-22-14-5-3-4-6-15(14)25(17)2/h3-9H,10H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of 5-bromo-3-methyl-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]-1-benzofuran-2-carbohydrazide?
5-bromo-3-methyl-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]-1-benzofuran-2-carbohydrazide has a molecular weight of 441.29 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]-1-benzofuran-2-carbohydrazide is sourced from PubChem (CID 25490154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).