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

C20H20N2O3 — CID 2468757

IUPACmethyl 4-[[3-(1H-indol-3-yl)propanoylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C20H20N2O3/c1-25-20(24)15-8-6-14(7-9-15)12-22-19(23)11-10-16-13-21-18-5-3-2-4-17(16)18/h2-9,13,21H,10-12H2,1H3,(H,22,23)
InChIKeyOFEZCVXZUPIVCZ-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.20
Rot. Bonds6

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

methyl 4-[[3-(1H-indol-3-yl)propanoylamino]methyl]benzoate (PubChem CID 2468757) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is methyl 4-[[3-(1H-indol-3-yl)propanoylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(1H-indol-3-yl)propanoylamino]methyl]benzoate
PubChem CID2468757
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Namemethyl 4-[[3-(1H-indol-3-yl)propanoylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C20H20N2O3/c1-25-20(24)15-8-6-14(7-9-15)12-22-19(23)11-10-16-13-21-18-5-3-2-4-17(16)18/h2-9,13,21H,10-12H2,1H3,(H,22,23)
InChIKeyOFEZCVXZUPIVCZ-UHFFFAOYSA-N
XLogP3.20
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(1H-indol-3-yl)propanoylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[3-(1H-indol-3-yl)propanoylamino]methyl]benzoate (CID 2468757) is methyl 4-[[3-(1H-indol-3-yl)propanoylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-(1H-indol-3-yl)propanoylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-(1H-indol-3-yl)propanoylamino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)CCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of methyl 4-[[3-(1H-indol-3-yl)propanoylamino]methyl]benzoate?
The InChIKey is OFEZCVXZUPIVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-25-20(24)15-8-6-14(7-9-15)12-22-19(23)11-10-16-13-21-18-5-3-2-4-17(16)18/h2-9,13,21H,10-12H2,1H3,(H,22,23).
What are the key properties of methyl 4-[[3-(1H-indol-3-yl)propanoylamino]methyl]benzoate?
methyl 4-[[3-(1H-indol-3-yl)propanoylamino]methyl]benzoate has a molecular weight of 336.39 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(1H-indol-3-yl)propanoylamino]methyl]benzoate is sourced from PubChem (CID 2468757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).