dimethyl 2-(1-methyl-2-oxobenzo[e]benzimidazol-3-yl)pentanedioate

C19H20N2O5 — CID 171084107

IUPACdimethyl 2-(1-methyl-2-oxobenzo[e]benzimidazol-3-yl)pentanedioate
SMILESCOC(=O)CCC(C(=O)OC)n1c(=O)n(C)c2c3ccccc3ccc21
InChIInChI=1S/C19H20N2O5/c1-20-17-13-7-5-4-6-12(13)8-9-14(17)21(19(20)24)15(18(23)26-3)10-11-16(22)25-2/h4-9,15H,10-11H2,1-3H3
InChIKeyZXBIDGIZEDZOCK-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.16
Rot. Bonds5

About dimethyl 2-(1-methyl-2-oxobenzo[e]benzimidazol-3-yl)pentanedioate

dimethyl 2-(1-methyl-2-oxobenzo[e]benzimidazol-3-yl)pentanedioate (PubChem CID 171084107) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is dimethyl 2-(1-methyl-2-oxobenzo[e]benzimidazol-3-yl)pentanedioate.

Molecular Properties

Compound Namedimethyl 2-(1-methyl-2-oxobenzo[e]benzimidazol-3-yl)pentanedioate
PubChem CID171084107
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Namedimethyl 2-(1-methyl-2-oxobenzo[e]benzimidazol-3-yl)pentanedioate
SMILESCOC(=O)CCC(C(=O)OC)n1c(=O)n(C)c2c3ccccc3ccc21
InChIInChI=1S/C19H20N2O5/c1-20-17-13-7-5-4-6-12(13)8-9-14(17)21(19(20)24)15(18(23)26-3)10-11-16(22)25-2/h4-9,15H,10-11H2,1-3H3
InChIKeyZXBIDGIZEDZOCK-UHFFFAOYSA-N
XLogP2.16
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze dimethyl 2-(1-methyl-2-oxobenzo[e]benzimidazol-3-yl)pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(1-methyl-2-oxobenzo[e]benzimidazol-3-yl)pentanedioate?
The IUPAC name of dimethyl 2-(1-methyl-2-oxobenzo[e]benzimidazol-3-yl)pentanedioate (CID 171084107) is dimethyl 2-(1-methyl-2-oxobenzo[e]benzimidazol-3-yl)pentanedioate.
What is the SMILES notation for dimethyl 2-(1-methyl-2-oxobenzo[e]benzimidazol-3-yl)pentanedioate?
The canonical SMILES for dimethyl 2-(1-methyl-2-oxobenzo[e]benzimidazol-3-yl)pentanedioate is COC(=O)CCC(C(=O)OC)n1c(=O)n(C)c2c3ccccc3ccc21.
What is the InChIKey of dimethyl 2-(1-methyl-2-oxobenzo[e]benzimidazol-3-yl)pentanedioate?
The InChIKey is ZXBIDGIZEDZOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-20-17-13-7-5-4-6-12(13)8-9-14(17)21(19(20)24)15(18(23)26-3)10-11-16(22)25-2/h4-9,15H,10-11H2,1-3H3.
What are the key properties of dimethyl 2-(1-methyl-2-oxobenzo[e]benzimidazol-3-yl)pentanedioate?
dimethyl 2-(1-methyl-2-oxobenzo[e]benzimidazol-3-yl)pentanedioate has a molecular weight of 356.38 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1-methyl-2-oxobenzo[e]benzimidazol-3-yl)pentanedioate is sourced from PubChem (CID 171084107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).