methyl 4-[2-(2-methyl-1H-indol-3-yl)ethylcarbamoyl]benzoate

C20H20N2O3 — CID 589067

IUPACmethyl 4-[2-(2-methyl-1H-indol-3-yl)ethylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCCc2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C20H20N2O3/c1-13-16(17-5-3-4-6-18(17)22-13)11-12-21-19(23)14-7-9-15(10-8-14)20(24)25-2/h3-10,22H,11-12H2,1-2H3,(H,21,23)
InChIKeyLMDJLCLBOCXAMO-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.24
Rot. Bonds5

About methyl 4-[2-(2-methyl-1H-indol-3-yl)ethylcarbamoyl]benzoate

methyl 4-[2-(2-methyl-1H-indol-3-yl)ethylcarbamoyl]benzoate (PubChem CID 589067) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is methyl 4-[2-(2-methyl-1H-indol-3-yl)ethylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(2-methyl-1H-indol-3-yl)ethylcarbamoyl]benzoate
PubChem CID589067
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Namemethyl 4-[2-(2-methyl-1H-indol-3-yl)ethylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCCc2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C20H20N2O3/c1-13-16(17-5-3-4-6-18(17)22-13)11-12-21-19(23)14-7-9-15(10-8-14)20(24)25-2/h3-10,22H,11-12H2,1-2H3,(H,21,23)
InChIKeyLMDJLCLBOCXAMO-UHFFFAOYSA-N
XLogP3.24
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2-methyl-1H-indol-3-yl)ethylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[2-(2-methyl-1H-indol-3-yl)ethylcarbamoyl]benzoate (CID 589067) is methyl 4-[2-(2-methyl-1H-indol-3-yl)ethylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[2-(2-methyl-1H-indol-3-yl)ethylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[2-(2-methyl-1H-indol-3-yl)ethylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)NCCc2c(C)[nH]c3ccccc23)cc1.
What is the InChIKey of methyl 4-[2-(2-methyl-1H-indol-3-yl)ethylcarbamoyl]benzoate?
The InChIKey is LMDJLCLBOCXAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-13-16(17-5-3-4-6-18(17)22-13)11-12-21-19(23)14-7-9-15(10-8-14)20(24)25-2/h3-10,22H,11-12H2,1-2H3,(H,21,23).
What are the key properties of methyl 4-[2-(2-methyl-1H-indol-3-yl)ethylcarbamoyl]benzoate?
methyl 4-[2-(2-methyl-1H-indol-3-yl)ethylcarbamoyl]benzoate has a molecular weight of 336.39 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2-methyl-1H-indol-3-yl)ethylcarbamoyl]benzoate is sourced from PubChem (CID 589067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).