2-(4-ethoxy-3-methyl-2-pyridinyl)-1-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)ethanone

C21H20N4O2 — CID 163499267

IUPAC2-(4-ethoxy-3-methyl-2-pyridinyl)-1-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)ethanone
SMILESCCOc1ccnc(CC(=O)c2nc3ccc(-n4cccc4)cc3[nH]2)c1C
InChIInChI=1S/C21H20N4O2/c1-3-27-20-8-9-22-17(14(20)2)13-19(26)21-23-16-7-6-15(12-18(16)24-21)25-10-4-5-11-25/h4-12H,3,13H2,1-2H3,(H,23,24)
InChIKeyCTHZBRGANWMHNO-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.88
Rot. Bonds6

About 2-(4-ethoxy-3-methyl-2-pyridinyl)-1-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)ethanone

2-(4-ethoxy-3-methyl-2-pyridinyl)-1-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)ethanone (PubChem CID 163499267) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 2-(4-ethoxy-3-methyl-2-pyridinyl)-1-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-ethoxy-3-methyl-2-pyridinyl)-1-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)ethanone
PubChem CID163499267
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name2-(4-ethoxy-3-methyl-2-pyridinyl)-1-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)ethanone
SMILESCCOc1ccnc(CC(=O)c2nc3ccc(-n4cccc4)cc3[nH]2)c1C
InChIInChI=1S/C21H20N4O2/c1-3-27-20-8-9-22-17(14(20)2)13-19(26)21-23-16-7-6-15(12-18(16)24-21)25-10-4-5-11-25/h4-12H,3,13H2,1-2H3,(H,23,24)
InChIKeyCTHZBRGANWMHNO-UHFFFAOYSA-N
XLogP3.88
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-3-methyl-2-pyridinyl)-1-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)ethanone?
The IUPAC name of 2-(4-ethoxy-3-methyl-2-pyridinyl)-1-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)ethanone (CID 163499267) is 2-(4-ethoxy-3-methyl-2-pyridinyl)-1-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)ethanone.
What is the SMILES notation for 2-(4-ethoxy-3-methyl-2-pyridinyl)-1-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)ethanone?
The canonical SMILES for 2-(4-ethoxy-3-methyl-2-pyridinyl)-1-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)ethanone is CCOc1ccnc(CC(=O)c2nc3ccc(-n4cccc4)cc3[nH]2)c1C.
What is the InChIKey of 2-(4-ethoxy-3-methyl-2-pyridinyl)-1-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)ethanone?
The InChIKey is CTHZBRGANWMHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-3-27-20-8-9-22-17(14(20)2)13-19(26)21-23-16-7-6-15(12-18(16)24-21)25-10-4-5-11-25/h4-12H,3,13H2,1-2H3,(H,23,24).
What are the key properties of 2-(4-ethoxy-3-methyl-2-pyridinyl)-1-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)ethanone?
2-(4-ethoxy-3-methyl-2-pyridinyl)-1-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)ethanone has a molecular weight of 360.42 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-3-methyl-2-pyridinyl)-1-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)ethanone is sourced from PubChem (CID 163499267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).