3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethylimidazole-4-carbonitrile

C24H21BrN4O — CID 10766509

IUPAC3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethylimidazole-4-carbonitrile
SMILESCCc1nc(C2CC2)c([14C]#N)n1Cc1ccc2oc(-c3ccccc3N)c(Br)c2c1
InChIInChI=1S/C24H21BrN4O/c1-2-21-28-23(15-8-9-15)19(12-26)29(21)13-14-7-10-20-17(11-14)22(25)24(30-20)16-5-3-4-6-18(16)27/h3-7,10-11,15H,2,8-9,13,27H2,1H3/i12+2
InChIKeyCVJMQLNPQMTJSV-HVRMQOCCSA-N
MW463.36 g/mol
LogP6.00
Rot. Bonds5

About 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethylimidazole-4-carbonitrile

3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethylimidazole-4-carbonitrile (PubChem CID 10766509) has the molecular formula C24H21BrN4O and a molecular weight of 463.36 g/mol. Its IUPAC name is 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethylimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethylimidazole-4-carbonitrile
PubChem CID10766509
Molecular FormulaC24H21BrN4O
Molecular Weight463.36 g/mol
Exact Mass462.09
IUPAC Name3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethylimidazole-4-carbonitrile
SMILESCCc1nc(C2CC2)c([14C]#N)n1Cc1ccc2oc(-c3ccccc3N)c(Br)c2c1
InChIInChI=1S/C24H21BrN4O/c1-2-21-28-23(15-8-9-15)19(12-26)29(21)13-14-7-10-20-17(11-14)22(25)24(30-20)16-5-3-4-6-18(16)27/h3-7,10-11,15H,2,8-9,13,27H2,1H3/i12+2
InChIKeyCVJMQLNPQMTJSV-HVRMQOCCSA-N
XLogP6.00
TPSA80.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.36
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethylimidazole-4-carbonitrile?
The IUPAC name of 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethylimidazole-4-carbonitrile (CID 10766509) is 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethylimidazole-4-carbonitrile.
What is the SMILES notation for 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethylimidazole-4-carbonitrile?
The canonical SMILES for 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethylimidazole-4-carbonitrile is CCc1nc(C2CC2)c([14C]#N)n1Cc1ccc2oc(-c3ccccc3N)c(Br)c2c1.
What is the InChIKey of 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethylimidazole-4-carbonitrile?
The InChIKey is CVJMQLNPQMTJSV-HVRMQOCCSA-N. The full InChI is InChI=1S/C24H21BrN4O/c1-2-21-28-23(15-8-9-15)19(12-26)29(21)13-14-7-10-20-17(11-14)22(25)24(30-20)16-5-3-4-6-18(16)27/h3-7,10-11,15H,2,8-9,13,27H2,1H3/i12+2.
What are the key properties of 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethylimidazole-4-carbonitrile?
3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethylimidazole-4-carbonitrile has a molecular weight of 463.36 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethylimidazole-4-carbonitrile is sourced from PubChem (CID 10766509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).