methyl 2-[2-[(6-bromo-3-methyl-2-oxobenzimidazol-1-yl)methyl]phenyl]acetate

C18H17BrN2O3 — CID 170559287

IUPACmethyl 2-[2-[(6-bromo-3-methyl-2-oxobenzimidazol-1-yl)methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1Cn1c(=O)n(C)c2ccc(Br)cc21
InChIInChI=1S/C18H17BrN2O3/c1-20-15-8-7-14(19)10-16(15)21(18(20)23)11-13-6-4-3-5-12(13)9-17(22)24-2/h3-8,10H,9,11H2,1-2H3
InChIKeyHPOOUDNGWURWGV-UHFFFAOYSA-N
MW389.25 g/mol
LogP2.87
Rot. Bonds4

About methyl 2-[2-[(6-bromo-3-methyl-2-oxobenzimidazol-1-yl)methyl]phenyl]acetate

methyl 2-[2-[(6-bromo-3-methyl-2-oxobenzimidazol-1-yl)methyl]phenyl]acetate (PubChem CID 170559287) has the molecular formula C18H17BrN2O3 and a molecular weight of 389.25 g/mol. Its IUPAC name is methyl 2-[2-[(6-bromo-3-methyl-2-oxobenzimidazol-1-yl)methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(6-bromo-3-methyl-2-oxobenzimidazol-1-yl)methyl]phenyl]acetate
PubChem CID170559287
Molecular FormulaC18H17BrN2O3
Molecular Weight389.25 g/mol
Exact Mass388.04
IUPAC Namemethyl 2-[2-[(6-bromo-3-methyl-2-oxobenzimidazol-1-yl)methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1Cn1c(=O)n(C)c2ccc(Br)cc21
InChIInChI=1S/C18H17BrN2O3/c1-20-15-8-7-14(19)10-16(15)21(18(20)23)11-13-6-4-3-5-12(13)9-17(22)24-2/h3-8,10H,9,11H2,1-2H3
InChIKeyHPOOUDNGWURWGV-UHFFFAOYSA-N
XLogP2.87
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(6-bromo-3-methyl-2-oxobenzimidazol-1-yl)methyl]phenyl]acetate?
The IUPAC name of methyl 2-[2-[(6-bromo-3-methyl-2-oxobenzimidazol-1-yl)methyl]phenyl]acetate (CID 170559287) is methyl 2-[2-[(6-bromo-3-methyl-2-oxobenzimidazol-1-yl)methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[(6-bromo-3-methyl-2-oxobenzimidazol-1-yl)methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[(6-bromo-3-methyl-2-oxobenzimidazol-1-yl)methyl]phenyl]acetate is COC(=O)Cc1ccccc1Cn1c(=O)n(C)c2ccc(Br)cc21.
What is the InChIKey of methyl 2-[2-[(6-bromo-3-methyl-2-oxobenzimidazol-1-yl)methyl]phenyl]acetate?
The InChIKey is HPOOUDNGWURWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O3/c1-20-15-8-7-14(19)10-16(15)21(18(20)23)11-13-6-4-3-5-12(13)9-17(22)24-2/h3-8,10H,9,11H2,1-2H3.
What are the key properties of methyl 2-[2-[(6-bromo-3-methyl-2-oxobenzimidazol-1-yl)methyl]phenyl]acetate?
methyl 2-[2-[(6-bromo-3-methyl-2-oxobenzimidazol-1-yl)methyl]phenyl]acetate has a molecular weight of 389.25 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(6-bromo-3-methyl-2-oxobenzimidazol-1-yl)methyl]phenyl]acetate is sourced from PubChem (CID 170559287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).