methyl 3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoate

C16H20N2O3 — CID 3111843

IUPACmethyl 3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(C)C
InChIInChI=1S/C16H20N2O3/c1-10(2)15(19)18-14(16(20)21-3)8-11-9-17-13-7-5-4-6-12(11)13/h4-7,9-10,14,17H,8H2,1-3H3,(H,18,19)
InChIKeyVXJYRQSJXIXJTC-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.02
Rot. Bonds5

About methyl 3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoate

methyl 3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoate (PubChem CID 3111843) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl 3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoate
PubChem CID3111843
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Namemethyl 3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(C)C
InChIInChI=1S/C16H20N2O3/c1-10(2)15(19)18-14(16(20)21-3)8-11-9-17-13-7-5-4-6-12(11)13/h4-7,9-10,14,17H,8H2,1-3H3,(H,18,19)
InChIKeyVXJYRQSJXIXJTC-UHFFFAOYSA-N
XLogP2.02
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoate?
The IUPAC name of methyl 3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoate (CID 3111843) is methyl 3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoate.
What is the SMILES notation for methyl 3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoate?
The canonical SMILES for methyl 3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoate is COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(C)C.
What is the InChIKey of methyl 3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoate?
The InChIKey is VXJYRQSJXIXJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-10(2)15(19)18-14(16(20)21-3)8-11-9-17-13-7-5-4-6-12(11)13/h4-7,9-10,14,17H,8H2,1-3H3,(H,18,19).
What are the key properties of methyl 3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoate?
methyl 3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoate has a molecular weight of 288.35 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoate is sourced from PubChem (CID 3111843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).