triethyl 4-methylpyrrolo[1,2-a]benzimidazole-1,2,3-tricarboxylate

C20H22N2O6 — CID 10548183

IUPACtriethyl 4-methylpyrrolo[1,2-a]benzimidazole-1,2,3-tricarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c2n(C)c3ccccc3n2c1C(=O)OCC
InChIInChI=1S/C20H22N2O6/c1-5-26-18(23)14-15(19(24)27-6-2)17-21(4)12-10-8-9-11-13(12)22(17)16(14)20(25)28-7-3/h8-11H,5-7H2,1-4H3
InChIKeyCATAHTDMTCLJHS-UHFFFAOYSA-N
MW386.40 g/mol
LogP2.96
Rot. Bonds6

About triethyl 4-methylpyrrolo[1,2-a]benzimidazole-1,2,3-tricarboxylate

triethyl 4-methylpyrrolo[1,2-a]benzimidazole-1,2,3-tricarboxylate (PubChem CID 10548183) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is triethyl 4-methylpyrrolo[1,2-a]benzimidazole-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametriethyl 4-methylpyrrolo[1,2-a]benzimidazole-1,2,3-tricarboxylate
PubChem CID10548183
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Nametriethyl 4-methylpyrrolo[1,2-a]benzimidazole-1,2,3-tricarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c2n(C)c3ccccc3n2c1C(=O)OCC
InChIInChI=1S/C20H22N2O6/c1-5-26-18(23)14-15(19(24)27-6-2)17-21(4)12-10-8-9-11-13(12)22(17)16(14)20(25)28-7-3/h8-11H,5-7H2,1-4H3
InChIKeyCATAHTDMTCLJHS-UHFFFAOYSA-N
XLogP2.96
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze triethyl 4-methylpyrrolo[1,2-a]benzimidazole-1,2,3-tricarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethane;ethyl 1,3-dimethylindole-2-carboxylate
CID 90852450
ethyl 3-methoxy-1-methylindole-2-carboxylate
CID 12619890
diethyl phenanthrene-9,10-dicarboxylate
CID 135029572
diethyl 1,5-dimethyl-3-phenylpyrrole-2,4-dicarboxylate
CID 66570713
ethyl 1-methyl-3-(2-oxoethyl)indole-2-carboxylate
CID 12868769
ethyl 1-benzoyl-4-benzyl-3-phenylpyrrolo[1,2-a]benzimidazole-2-carboxylate
CID 56931222
diethyl 1-hydroxypyrrolo[3,2-b]pyridine-2,3-dicarboxylate
CID 19977741
sodium 3-ethoxycarbonyl-1-methyl-2-oxoquinolin-4-olate
CID 134113066
ethyl 1,3-dichloroindole-2-carboxylate
CID 67415286
ethyl 1-methyl-3-octadecanoylindole-2-carboxylate
CID 15291155
ethyl 3-hydroxy-1-oxobenzo[f]quinolizine-4-carboxylate
CID 110273598
diethyl 2-(2-oxopropylsulfanyl)indolizine-1,3-dicarboxylate
CID 14708951

Frequently Asked Questions

What is the IUPAC name of triethyl 4-methylpyrrolo[1,2-a]benzimidazole-1,2,3-tricarboxylate?
The IUPAC name of triethyl 4-methylpyrrolo[1,2-a]benzimidazole-1,2,3-tricarboxylate (CID 10548183) is triethyl 4-methylpyrrolo[1,2-a]benzimidazole-1,2,3-tricarboxylate.
What is the SMILES notation for triethyl 4-methylpyrrolo[1,2-a]benzimidazole-1,2,3-tricarboxylate?
The canonical SMILES for triethyl 4-methylpyrrolo[1,2-a]benzimidazole-1,2,3-tricarboxylate is CCOC(=O)c1c(C(=O)OCC)c2n(C)c3ccccc3n2c1C(=O)OCC.
What is the InChIKey of triethyl 4-methylpyrrolo[1,2-a]benzimidazole-1,2,3-tricarboxylate?
The InChIKey is CATAHTDMTCLJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-5-26-18(23)14-15(19(24)27-6-2)17-21(4)12-10-8-9-11-13(12)22(17)16(14)20(25)28-7-3/h8-11H,5-7H2,1-4H3.
What are the key properties of triethyl 4-methylpyrrolo[1,2-a]benzimidazole-1,2,3-tricarboxylate?
triethyl 4-methylpyrrolo[1,2-a]benzimidazole-1,2,3-tricarboxylate has a molecular weight of 386.40 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 4-methylpyrrolo[1,2-a]benzimidazole-1,2,3-tricarboxylate is sourced from PubChem (CID 10548183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).