ethyl 3-[[cyano(1H-indol-3-yl)methyl]-ethylamino]propanoate

C17H21N3O2 — CID 84757936

IUPACethyl 3-[[cyano(1H-indol-3-yl)methyl]-ethylamino]propanoate
SMILESCCOC(=O)CCN(CC)C(C#N)c1c[nH]c2ccccc12
InChIInChI=1S/C17H21N3O2/c1-3-20(10-9-17(21)22-4-2)16(11-18)14-12-19-15-8-6-5-7-13(14)15/h5-8,12,16,19H,3-4,9-10H2,1-2H3
InChIKeyHXVAQIUXWUCHNC-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.01
Rot. Bonds7

About ethyl 3-[[cyano(1H-indol-3-yl)methyl]-ethylamino]propanoate

ethyl 3-[[cyano(1H-indol-3-yl)methyl]-ethylamino]propanoate (PubChem CID 84757936) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is ethyl 3-[[cyano(1H-indol-3-yl)methyl]-ethylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[cyano(1H-indol-3-yl)methyl]-ethylamino]propanoate
PubChem CID84757936
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Nameethyl 3-[[cyano(1H-indol-3-yl)methyl]-ethylamino]propanoate
SMILESCCOC(=O)CCN(CC)C(C#N)c1c[nH]c2ccccc12
InChIInChI=1S/C17H21N3O2/c1-3-20(10-9-17(21)22-4-2)16(11-18)14-12-19-15-8-6-5-7-13(14)15/h5-8,12,16,19H,3-4,9-10H2,1-2H3
InChIKeyHXVAQIUXWUCHNC-UHFFFAOYSA-N
XLogP3.01
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[cyano(1H-indol-3-yl)methyl]-ethylamino]propanoate?
The IUPAC name of ethyl 3-[[cyano(1H-indol-3-yl)methyl]-ethylamino]propanoate (CID 84757936) is ethyl 3-[[cyano(1H-indol-3-yl)methyl]-ethylamino]propanoate.
What is the SMILES notation for ethyl 3-[[cyano(1H-indol-3-yl)methyl]-ethylamino]propanoate?
The canonical SMILES for ethyl 3-[[cyano(1H-indol-3-yl)methyl]-ethylamino]propanoate is CCOC(=O)CCN(CC)C(C#N)c1c[nH]c2ccccc12.
What is the InChIKey of ethyl 3-[[cyano(1H-indol-3-yl)methyl]-ethylamino]propanoate?
The InChIKey is HXVAQIUXWUCHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-3-20(10-9-17(21)22-4-2)16(11-18)14-12-19-15-8-6-5-7-13(14)15/h5-8,12,16,19H,3-4,9-10H2,1-2H3.
What are the key properties of ethyl 3-[[cyano(1H-indol-3-yl)methyl]-ethylamino]propanoate?
ethyl 3-[[cyano(1H-indol-3-yl)methyl]-ethylamino]propanoate has a molecular weight of 299.37 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[cyano(1H-indol-3-yl)methyl]-ethylamino]propanoate is sourced from PubChem (CID 84757936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).