2-[(7-bromo-5-methyl-1H-indol-4-yl)methyl]-3H-benzimidazole-5-carbonitrile

C18H13BrN4 — CID 86701681

IUPAC2-[(7-bromo-5-methyl-1H-indol-4-yl)methyl]-3H-benzimidazole-5-carbonitrile
SMILESCc1cc(Br)c2[nH]ccc2c1Cc1nc2ccc(C#N)cc2[nH]1
InChIInChI=1S/C18H13BrN4/c1-10-6-14(19)18-12(4-5-21-18)13(10)8-17-22-15-3-2-11(9-20)7-16(15)23-17/h2-7,21H,8H2,1H3,(H,22,23)
InChIKeyFVULBLKMKDXUHP-UHFFFAOYSA-N
MW365.23 g/mol
LogP4.58
Rot. Bonds2

About 2-[(7-bromo-5-methyl-1H-indol-4-yl)methyl]-3H-benzimidazole-5-carbonitrile

2-[(7-bromo-5-methyl-1H-indol-4-yl)methyl]-3H-benzimidazole-5-carbonitrile (PubChem CID 86701681) has the molecular formula C18H13BrN4 and a molecular weight of 365.23 g/mol. Its IUPAC name is 2-[(7-bromo-5-methyl-1H-indol-4-yl)methyl]-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[(7-bromo-5-methyl-1H-indol-4-yl)methyl]-3H-benzimidazole-5-carbonitrile
PubChem CID86701681
Molecular FormulaC18H13BrN4
Molecular Weight365.23 g/mol
Exact Mass364.03
IUPAC Name2-[(7-bromo-5-methyl-1H-indol-4-yl)methyl]-3H-benzimidazole-5-carbonitrile
SMILESCc1cc(Br)c2[nH]ccc2c1Cc1nc2ccc(C#N)cc2[nH]1
InChIInChI=1S/C18H13BrN4/c1-10-6-14(19)18-12(4-5-21-18)13(10)8-17-22-15-3-2-11(9-20)7-16(15)23-17/h2-7,21H,8H2,1H3,(H,22,23)
InChIKeyFVULBLKMKDXUHP-UHFFFAOYSA-N
XLogP4.58
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[7-(hydroxymethyl)-5-methyl-1H-indol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile
CID 86701685
2-[(7-chloro-5-methyl-1H-indol-4-yl)methyl]-1H-benzimidazole
CID 141393384
2-ethyl-3H-benzimidazole-5-carbonitrile
CID 70184762
2-[1-(5,7-dimethyl-1H-indol-4-yl)propyl]-3H-benzimidazole-5-carbonitrile
CID 147943521
2-[[7-ethenyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile
CID 86701674
2-[amino-(5-ethyl-7-methyl-1H-indol-4-yl)methyl]-3H-benzimidazole-5-carbonitrile
CID 86701632
2-[(5-ethyl-7-methyl-1H-indol-4-yl)methyl]-1H-benzimidazole
CID 141393452
2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1H-benzimidazole
CID 141393324
2-heptyl-3H-benzimidazole-5-carbonitrile
CID 79004327
2-(3-bromo-4-methylphenyl)-3H-benzimidazole-5-carbonitrile
CID 81488542
2-[[5-ethyl-7-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-indol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile
CID 86701619
2-[1-(5,7-dimethyl-1H-indol-4-yl)-1-methoxyethyl]-3H-benzimidazole-5-carbonitrile
CID 86701604

Frequently Asked Questions

What is the IUPAC name of 2-[(7-bromo-5-methyl-1H-indol-4-yl)methyl]-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-[(7-bromo-5-methyl-1H-indol-4-yl)methyl]-3H-benzimidazole-5-carbonitrile (CID 86701681) is 2-[(7-bromo-5-methyl-1H-indol-4-yl)methyl]-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[(7-bromo-5-methyl-1H-indol-4-yl)methyl]-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[(7-bromo-5-methyl-1H-indol-4-yl)methyl]-3H-benzimidazole-5-carbonitrile is Cc1cc(Br)c2[nH]ccc2c1Cc1nc2ccc(C#N)cc2[nH]1.
What is the InChIKey of 2-[(7-bromo-5-methyl-1H-indol-4-yl)methyl]-3H-benzimidazole-5-carbonitrile?
The InChIKey is FVULBLKMKDXUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN4/c1-10-6-14(19)18-12(4-5-21-18)13(10)8-17-22-15-3-2-11(9-20)7-16(15)23-17/h2-7,21H,8H2,1H3,(H,22,23).
What are the key properties of 2-[(7-bromo-5-methyl-1H-indol-4-yl)methyl]-3H-benzimidazole-5-carbonitrile?
2-[(7-bromo-5-methyl-1H-indol-4-yl)methyl]-3H-benzimidazole-5-carbonitrile has a molecular weight of 365.23 g/mol, XLogP of 4.58, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-bromo-5-methyl-1H-indol-4-yl)methyl]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 86701681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).