2-bromo-N-(3-indazol-1-ylpropyl)-4-methoxy-1-benzofuran-6-carboxamide

C20H18BrN3O3 — CID 91958083

IUPAC2-bromo-N-(3-indazol-1-ylpropyl)-4-methoxy-1-benzofuran-6-carboxamide
SMILESCOc1cc(C(=O)NCCCn2ncc3ccccc32)cc2oc(Br)cc12
InChIInChI=1S/C20H18BrN3O3/c1-26-17-9-14(10-18-15(17)11-19(21)27-18)20(25)22-7-4-8-24-16-6-3-2-5-13(16)12-23-24/h2-3,5-6,9-12H,4,7-8H2,1H3,(H,22,25)
InChIKeyXHMSWVVXWYRUDZ-UHFFFAOYSA-N
MW428.29 g/mol
LogP4.37
Rot. Bonds6

About 2-bromo-N-(3-indazol-1-ylpropyl)-4-methoxy-1-benzofuran-6-carboxamide

2-bromo-N-(3-indazol-1-ylpropyl)-4-methoxy-1-benzofuran-6-carboxamide (PubChem CID 91958083) has the molecular formula C20H18BrN3O3 and a molecular weight of 428.29 g/mol. Its IUPAC name is 2-bromo-N-(3-indazol-1-ylpropyl)-4-methoxy-1-benzofuran-6-carboxamide.

Molecular Properties

Compound Name2-bromo-N-(3-indazol-1-ylpropyl)-4-methoxy-1-benzofuran-6-carboxamide
PubChem CID91958083
Molecular FormulaC20H18BrN3O3
Molecular Weight428.29 g/mol
Exact Mass427.05
IUPAC Name2-bromo-N-(3-indazol-1-ylpropyl)-4-methoxy-1-benzofuran-6-carboxamide
SMILESCOc1cc(C(=O)NCCCn2ncc3ccccc32)cc2oc(Br)cc12
InChIInChI=1S/C20H18BrN3O3/c1-26-17-9-14(10-18-15(17)11-19(21)27-18)20(25)22-7-4-8-24-16-6-3-2-5-13(16)12-23-24/h2-3,5-6,9-12H,4,7-8H2,1H3,(H,22,25)
InChIKeyXHMSWVVXWYRUDZ-UHFFFAOYSA-N
XLogP4.37
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.29
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-(3-ethoxypropyl)-4-methoxy-1-benzofuran-6-carboxamide
CID 91958115
N-(3-indol-1-ylpropyl)-3,5-dimethoxy-4-methylbenzamide
CID 25343089
N-(3-indazol-1-ylpropyl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 121367715
2-bromo-4-methoxy-N-(1-methylpiperidin-4-yl)-1-benzofuran-6-carboxamide
CID 91958080
3,4,5-trimethoxy-N-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)benzamide
CID 90556292
N-(3-indazol-1-ylpropyl)-6-oxo-1-phenylpyridine-3-carboxamide
CID 91954843
N-(3-indazol-1-ylpropyl)-7-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxamide
CID 91959910
3,4,5-trimethoxy-N-(3-pyrazol-1-ylpropyl)benzamide
CID 37394118
N-[3-(benzimidazol-1-yl)propyl]-3-bromo-4-methoxybenzamide
CID 40718918
N-(3-indazol-1-ylpropyl)-3-methylsulfonylpropanamide
CID 131934698
3,4,5-trimethoxy-N-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]benzamide
CID 110419706
3,4-dimethoxy-N-[3-(5-methylpyrazol-1-yl)propyl]benzamide
CID 19327875

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-indazol-1-ylpropyl)-4-methoxy-1-benzofuran-6-carboxamide?
The IUPAC name of 2-bromo-N-(3-indazol-1-ylpropyl)-4-methoxy-1-benzofuran-6-carboxamide (CID 91958083) is 2-bromo-N-(3-indazol-1-ylpropyl)-4-methoxy-1-benzofuran-6-carboxamide.
What is the SMILES notation for 2-bromo-N-(3-indazol-1-ylpropyl)-4-methoxy-1-benzofuran-6-carboxamide?
The canonical SMILES for 2-bromo-N-(3-indazol-1-ylpropyl)-4-methoxy-1-benzofuran-6-carboxamide is COc1cc(C(=O)NCCCn2ncc3ccccc32)cc2oc(Br)cc12.
What is the InChIKey of 2-bromo-N-(3-indazol-1-ylpropyl)-4-methoxy-1-benzofuran-6-carboxamide?
The InChIKey is XHMSWVVXWYRUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O3/c1-26-17-9-14(10-18-15(17)11-19(21)27-18)20(25)22-7-4-8-24-16-6-3-2-5-13(16)12-23-24/h2-3,5-6,9-12H,4,7-8H2,1H3,(H,22,25).
What are the key properties of 2-bromo-N-(3-indazol-1-ylpropyl)-4-methoxy-1-benzofuran-6-carboxamide?
2-bromo-N-(3-indazol-1-ylpropyl)-4-methoxy-1-benzofuran-6-carboxamide has a molecular weight of 428.29 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-indazol-1-ylpropyl)-4-methoxy-1-benzofuran-6-carboxamide is sourced from PubChem (CID 91958083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).