2-[1-(5,7-dimethyl-1H-indol-4-yl)-1-methoxyethyl]-3H-benzimidazole-5-carbonitrile

C21H20N4O — CID 86701604

IUPAC2-[1-(5,7-dimethyl-1H-indol-4-yl)-1-methoxyethyl]-3H-benzimidazole-5-carbonitrile
SMILESCOC(C)(c1nc2ccc(C#N)cc2[nH]1)c1c(C)cc(C)c2[nH]ccc12
InChIInChI=1S/C21H20N4O/c1-12-9-13(2)19-15(7-8-23-19)18(12)21(3,26-4)20-24-16-6-5-14(11-22)10-17(16)25-20/h5-10,23H,1-4H3,(H,24,25)
InChIKeyNTXVYWVBRJBBAW-UHFFFAOYSA-N
MW344.42 g/mol
LogP4.44
Rot. Bonds3

About 2-[1-(5,7-dimethyl-1H-indol-4-yl)-1-methoxyethyl]-3H-benzimidazole-5-carbonitrile

2-[1-(5,7-dimethyl-1H-indol-4-yl)-1-methoxyethyl]-3H-benzimidazole-5-carbonitrile (PubChem CID 86701604) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is 2-[1-(5,7-dimethyl-1H-indol-4-yl)-1-methoxyethyl]-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[1-(5,7-dimethyl-1H-indol-4-yl)-1-methoxyethyl]-3H-benzimidazole-5-carbonitrile
PubChem CID86701604
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name2-[1-(5,7-dimethyl-1H-indol-4-yl)-1-methoxyethyl]-3H-benzimidazole-5-carbonitrile
SMILESCOC(C)(c1nc2ccc(C#N)cc2[nH]1)c1c(C)cc(C)c2[nH]ccc12
InChIInChI=1S/C21H20N4O/c1-12-9-13(2)19-15(7-8-23-19)18(12)21(3,26-4)20-24-16-6-5-14(11-22)10-17(16)25-20/h5-10,23H,1-4H3,(H,24,25)
InChIKeyNTXVYWVBRJBBAW-UHFFFAOYSA-N
XLogP4.44
TPSA77.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-methoxy-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile
CID 71812266
2-[1-[amino(dihydroxy)methoxy]-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile
CID 123440574
2-[1-(5-ethyl-7-methyl-1H-indol-4-yl)-1-methoxyethyl]-1H-benzimidazole
CID 141393353
2-[2,2,2-trifluoro-1-hydroxy-1-[5-[(R)-hydroxy(methylamino)methyl]-7-methyl-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile
CID 90057030
2-[1-(2,2-dihydroxyethylamino)-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile
CID 123549971
2-[1-(6-cyano-1H-benzimidazol-2-yl)-1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoroethoxy]acetic acid
CID 86701662
2-[1-(5,7-dimethyl-1H-indol-4-yl)propyl]-3H-benzimidazole-5-carbonitrile
CID 147943521
2-[2,2,2-trifluoro-1-methoxy-1-(2-methoxy-4,6-dimethylphenyl)ethyl]-3H-benzimidazole-5-carbonitrile
CID 118049871
2-[amino-(5-ethyl-7-methyl-1H-indol-4-yl)methyl]-3H-benzimidazole-5-carbonitrile
CID 86701632
carbonic acid;2-[1-(5-methoxy-7-methyl-1H-indol-4-yl)cyclopropyl]-3H-benzimidazole-5-carbonitrile
CID 126713644
2-(5-cyano-1H-indol-2-yl)-2-(5-methoxy-7-methyl-1H-indol-4-yl)propanoic acid
CID 141393358
[4-[1-(6-cyano-1H-benzimidazol-2-yl)-1-(methylamino)ethyl]-5,7-dimethylindol-1-yl] thiohypoiodite
CID 126733642

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5,7-dimethyl-1H-indol-4-yl)-1-methoxyethyl]-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-[1-(5,7-dimethyl-1H-indol-4-yl)-1-methoxyethyl]-3H-benzimidazole-5-carbonitrile (CID 86701604) is 2-[1-(5,7-dimethyl-1H-indol-4-yl)-1-methoxyethyl]-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[1-(5,7-dimethyl-1H-indol-4-yl)-1-methoxyethyl]-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[1-(5,7-dimethyl-1H-indol-4-yl)-1-methoxyethyl]-3H-benzimidazole-5-carbonitrile is COC(C)(c1nc2ccc(C#N)cc2[nH]1)c1c(C)cc(C)c2[nH]ccc12.
What is the InChIKey of 2-[1-(5,7-dimethyl-1H-indol-4-yl)-1-methoxyethyl]-3H-benzimidazole-5-carbonitrile?
The InChIKey is NTXVYWVBRJBBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O/c1-12-9-13(2)19-15(7-8-23-19)18(12)21(3,26-4)20-24-16-6-5-14(11-22)10-17(16)25-20/h5-10,23H,1-4H3,(H,24,25).
What are the key properties of 2-[1-(5,7-dimethyl-1H-indol-4-yl)-1-methoxyethyl]-3H-benzimidazole-5-carbonitrile?
2-[1-(5,7-dimethyl-1H-indol-4-yl)-1-methoxyethyl]-3H-benzimidazole-5-carbonitrile has a molecular weight of 344.42 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5,7-dimethyl-1H-indol-4-yl)-1-methoxyethyl]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 86701604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).