ethyl 2-[4-[5-(2H-pyrrol-4-yl)benzimidazol-1-yl]phenyl]acetate

C21H19N3O2 — CID 161354962

IUPACethyl 2-[4-[5-(2H-pyrrol-4-yl)benzimidazol-1-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-n2cnc3cc(C4=CCN=C4)ccc32)cc1
InChIInChI=1S/C21H19N3O2/c1-2-26-21(25)11-15-3-6-18(7-4-15)24-14-23-19-12-16(5-8-20(19)24)17-9-10-22-13-17/h3-9,12-14H,2,10-11H2,1H3
InChIKeyVOKMXTJJALUCON-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.60
Rot. Bonds5

About ethyl 2-[4-[5-(2H-pyrrol-4-yl)benzimidazol-1-yl]phenyl]acetate

ethyl 2-[4-[5-(2H-pyrrol-4-yl)benzimidazol-1-yl]phenyl]acetate (PubChem CID 161354962) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is ethyl 2-[4-[5-(2H-pyrrol-4-yl)benzimidazol-1-yl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[5-(2H-pyrrol-4-yl)benzimidazol-1-yl]phenyl]acetate
PubChem CID161354962
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Nameethyl 2-[4-[5-(2H-pyrrol-4-yl)benzimidazol-1-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-n2cnc3cc(C4=CCN=C4)ccc32)cc1
InChIInChI=1S/C21H19N3O2/c1-2-26-21(25)11-15-3-6-18(7-4-15)24-14-23-19-12-16(5-8-20(19)24)17-9-10-22-13-17/h3-9,12-14H,2,10-11H2,1H3
InChIKeyVOKMXTJJALUCON-UHFFFAOYSA-N
XLogP3.60
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[5-(2H-pyrrol-4-yl)benzimidazol-1-yl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[5-(2H-pyrrol-4-yl)benzimidazol-1-yl]phenyl]acetate (CID 161354962) is ethyl 2-[4-[5-(2H-pyrrol-4-yl)benzimidazol-1-yl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[5-(2H-pyrrol-4-yl)benzimidazol-1-yl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[5-(2H-pyrrol-4-yl)benzimidazol-1-yl]phenyl]acetate is CCOC(=O)Cc1ccc(-n2cnc3cc(C4=CCN=C4)ccc32)cc1.
What is the InChIKey of ethyl 2-[4-[5-(2H-pyrrol-4-yl)benzimidazol-1-yl]phenyl]acetate?
The InChIKey is VOKMXTJJALUCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-2-26-21(25)11-15-3-6-18(7-4-15)24-14-23-19-12-16(5-8-20(19)24)17-9-10-22-13-17/h3-9,12-14H,2,10-11H2,1H3.
What are the key properties of ethyl 2-[4-[5-(2H-pyrrol-4-yl)benzimidazol-1-yl]phenyl]acetate?
ethyl 2-[4-[5-(2H-pyrrol-4-yl)benzimidazol-1-yl]phenyl]acetate has a molecular weight of 345.40 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[5-(2H-pyrrol-4-yl)benzimidazol-1-yl]phenyl]acetate is sourced from PubChem (CID 161354962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).