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

C21H20N4 — CID 147943521

IUPAC2-[1-(5,7-dimethyl-1H-indol-4-yl)propyl]-3H-benzimidazole-5-carbonitrile
SMILESCCC(c1nc2ccc(C#N)cc2[nH]1)c1c(C)cc(C)c2[nH]ccc12
InChIInChI=1S/C21H20N4/c1-4-15(19-12(2)9-13(3)20-16(19)7-8-23-20)21-24-17-6-5-14(11-22)10-18(17)25-21/h5-10,15,23H,4H2,1-3H3,(H,24,25)
InChIKeyIMFJDANXLIMFGD-UHFFFAOYSA-N
MW328.42 g/mol
LogP5.07
Rot. Bonds3

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

2-[1-(5,7-dimethyl-1H-indol-4-yl)propyl]-3H-benzimidazole-5-carbonitrile (PubChem CID 147943521) has the molecular formula C21H20N4 and a molecular weight of 328.42 g/mol. Its IUPAC name is 2-[1-(5,7-dimethyl-1H-indol-4-yl)propyl]-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[1-(5,7-dimethyl-1H-indol-4-yl)propyl]-3H-benzimidazole-5-carbonitrile
PubChem CID147943521
Molecular FormulaC21H20N4
Molecular Weight328.42 g/mol
Exact Mass328.17
IUPAC Name2-[1-(5,7-dimethyl-1H-indol-4-yl)propyl]-3H-benzimidazole-5-carbonitrile
SMILESCCC(c1nc2ccc(C#N)cc2[nH]1)c1c(C)cc(C)c2[nH]ccc12
InChIInChI=1S/C21H20N4/c1-4-15(19-12(2)9-13(3)20-16(19)7-8-23-20)21-24-17-6-5-14(11-22)10-18(17)25-21/h5-10,15,23H,4H2,1-3H3,(H,24,25)
InChIKeyIMFJDANXLIMFGD-UHFFFAOYSA-N
XLogP5.07
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.42
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[amino-(5-ethyl-7-methyl-1H-indol-4-yl)methyl]-3H-benzimidazole-5-carbonitrile
CID 86701632
[2-[1-amino-3-(6-cyano-1H-benzimidazol-2-yl)-3-(5-methoxy-7-methyl-1H-indol-4-yl)propylidene]hydrazinyl]-methylazanium
CID 163979063
2-[1-(5,7-dimethyl-1H-indol-4-yl)-1-methoxyethyl]-3H-benzimidazole-5-carbonitrile
CID 86701604
2-[(7-bromo-5-methyl-1H-indol-4-yl)methyl]-3H-benzimidazole-5-carbonitrile
CID 86701681
2-[[7-(hydroxymethyl)-5-methyl-1H-indol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile
CID 86701685
2-[(1R,2R)-2-(6-cyano-1H-benzimidazol-2-yl)-1,2-dihydroxyethyl]-3H-benzimidazole-5-carbonitrile
CID 6927993
2-ethyl-3H-benzimidazole-5-carbonitrile
CID 70184762
2-[1-methoxy-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile
CID 71812266
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-[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
carbonic acid;2-[1-(5-methoxy-7-methyl-1H-indol-4-yl)cyclopropyl]-3H-benzimidazole-5-carbonitrile
CID 126713644
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5,7-dimethyl-1H-indol-4-yl)propyl]-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-[1-(5,7-dimethyl-1H-indol-4-yl)propyl]-3H-benzimidazole-5-carbonitrile (CID 147943521) is 2-[1-(5,7-dimethyl-1H-indol-4-yl)propyl]-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[1-(5,7-dimethyl-1H-indol-4-yl)propyl]-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[1-(5,7-dimethyl-1H-indol-4-yl)propyl]-3H-benzimidazole-5-carbonitrile is CCC(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)propyl]-3H-benzimidazole-5-carbonitrile?
The InChIKey is IMFJDANXLIMFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4/c1-4-15(19-12(2)9-13(3)20-16(19)7-8-23-20)21-24-17-6-5-14(11-22)10-18(17)25-21/h5-10,15,23H,4H2,1-3H3,(H,24,25).
What are the key properties of 2-[1-(5,7-dimethyl-1H-indol-4-yl)propyl]-3H-benzimidazole-5-carbonitrile?
2-[1-(5,7-dimethyl-1H-indol-4-yl)propyl]-3H-benzimidazole-5-carbonitrile has a molecular weight of 328.42 g/mol, XLogP of 5.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5,7-dimethyl-1H-indol-4-yl)propyl]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 147943521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).