6-[[2-(4-bromophenyl)pyrrol-1-yl]methyl]-1H-benzimidazole

C18H14BrN3 — CID 151977989

IUPAC6-[[2-(4-bromophenyl)pyrrol-1-yl]methyl]-1H-benzimidazole
SMILESBrc1ccc(-c2cccn2Cc2ccc3nc[nH]c3c2)cc1
InChIInChI=1S/C18H14BrN3/c19-15-6-4-14(5-7-15)18-2-1-9-22(18)11-13-3-8-16-17(10-13)21-12-20-16/h1-10,12H,11H2,(H,20,21)
InChIKeyUCBKTWUGPKWOCG-UHFFFAOYSA-N
MW352.24 g/mol
LogP4.84
Rot. Bonds3

About 6-[[2-(4-bromophenyl)pyrrol-1-yl]methyl]-1H-benzimidazole

6-[[2-(4-bromophenyl)pyrrol-1-yl]methyl]-1H-benzimidazole (PubChem CID 151977989) has the molecular formula C18H14BrN3 and a molecular weight of 352.24 g/mol. Its IUPAC name is 6-[[2-(4-bromophenyl)pyrrol-1-yl]methyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-[[2-(4-bromophenyl)pyrrol-1-yl]methyl]-1H-benzimidazole
PubChem CID151977989
Molecular FormulaC18H14BrN3
Molecular Weight352.24 g/mol
Exact Mass351.04
IUPAC Name6-[[2-(4-bromophenyl)pyrrol-1-yl]methyl]-1H-benzimidazole
SMILESBrc1ccc(-c2cccn2Cc2ccc3nc[nH]c3c2)cc1
InChIInChI=1S/C18H14BrN3/c19-15-6-4-14(5-7-15)18-2-1-9-22(18)11-13-3-8-16-17(10-13)21-12-20-16/h1-10,12H,11H2,(H,20,21)
InChIKeyUCBKTWUGPKWOCG-UHFFFAOYSA-N
XLogP4.84
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3H-benzimidazol-5-ylmethyl)-2-(4-bromophenyl)acetamide
CID 110785506
6-(2-fluoroethyl)-1H-benzimidazole
CID 139795437
6-(2,2-dimethylpropyl)-1H-benzimidazole
CID 58236536
6-pentyl-1H-benzimidazole
CID 58767911
(3H-benzimidazol-5-ylmethylamino)methanethiol
CID 115227972
10-(3H-benzimidazol-5-yl)decan-1-amine
CID 150986948
6-(isocyanatomethyl)-1H-benzimidazole
CID 83529604
N-(3H-benzimidazol-5-ylmethyl)-5-bromo-N,4-dimethylpyridin-2-amine
CID 115147182
N-[2-(3H-benzimidazol-5-yl)ethyl]-5-bromo-3-methylpyridin-2-amine
CID 115148660
N-(3H-benzimidazol-5-ylmethyl)-N-methylpropan-2-amine
CID 117044066
[4-[(3H-benzimidazol-5-ylmethylamino)methyl]phenyl]methanamine
CID 115213218
2-(3H-benzimidazol-5-yl)phenol
CID 162260962

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(4-bromophenyl)pyrrol-1-yl]methyl]-1H-benzimidazole?
The IUPAC name of 6-[[2-(4-bromophenyl)pyrrol-1-yl]methyl]-1H-benzimidazole (CID 151977989) is 6-[[2-(4-bromophenyl)pyrrol-1-yl]methyl]-1H-benzimidazole.
What is the SMILES notation for 6-[[2-(4-bromophenyl)pyrrol-1-yl]methyl]-1H-benzimidazole?
The canonical SMILES for 6-[[2-(4-bromophenyl)pyrrol-1-yl]methyl]-1H-benzimidazole is Brc1ccc(-c2cccn2Cc2ccc3nc[nH]c3c2)cc1.
What is the InChIKey of 6-[[2-(4-bromophenyl)pyrrol-1-yl]methyl]-1H-benzimidazole?
The InChIKey is UCBKTWUGPKWOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3/c19-15-6-4-14(5-7-15)18-2-1-9-22(18)11-13-3-8-16-17(10-13)21-12-20-16/h1-10,12H,11H2,(H,20,21).
What are the key properties of 6-[[2-(4-bromophenyl)pyrrol-1-yl]methyl]-1H-benzimidazole?
6-[[2-(4-bromophenyl)pyrrol-1-yl]methyl]-1H-benzimidazole has a molecular weight of 352.24 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(4-bromophenyl)pyrrol-1-yl]methyl]-1H-benzimidazole is sourced from PubChem (CID 151977989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).