ethyl 3-cyano-3-(1-methylindol-3-yl)propanoate

C15H16N2O2 — CID 663396

IUPACethyl 3-cyano-3-(1-methylindol-3-yl)propanoate
SMILESCCOC(=O)CC(C#N)c1cn(C)c2ccccc12
InChIInChI=1S/C15H16N2O2/c1-3-19-15(18)8-11(9-16)13-10-17(2)14-7-5-4-6-12(13)14/h4-7,10-11H,3,8H2,1-2H3
InChIKeyODNFBOOJZNALCL-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.74
Rot. Bonds4

About ethyl 3-cyano-3-(1-methylindol-3-yl)propanoate

ethyl 3-cyano-3-(1-methylindol-3-yl)propanoate (PubChem CID 663396) has the molecular formula C15H16N2O2 and a molecular weight of 256.30 g/mol. Its IUPAC name is ethyl 3-cyano-3-(1-methylindol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-cyano-3-(1-methylindol-3-yl)propanoate
PubChem CID663396
Molecular FormulaC15H16N2O2
Molecular Weight256.30 g/mol
Exact Mass256.12
IUPAC Nameethyl 3-cyano-3-(1-methylindol-3-yl)propanoate
SMILESCCOC(=O)CC(C#N)c1cn(C)c2ccccc12
InChIInChI=1S/C15H16N2O2/c1-3-19-15(18)8-11(9-16)13-10-17(2)14-7-5-4-6-12(13)14/h4-7,10-11H,3,8H2,1-2H3
InChIKeyODNFBOOJZNALCL-UHFFFAOYSA-N
XLogP2.74
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-3-(1-methylindol-3-yl)propanoate?
The IUPAC name of ethyl 3-cyano-3-(1-methylindol-3-yl)propanoate (CID 663396) is ethyl 3-cyano-3-(1-methylindol-3-yl)propanoate.
What is the SMILES notation for ethyl 3-cyano-3-(1-methylindol-3-yl)propanoate?
The canonical SMILES for ethyl 3-cyano-3-(1-methylindol-3-yl)propanoate is CCOC(=O)CC(C#N)c1cn(C)c2ccccc12.
What is the InChIKey of ethyl 3-cyano-3-(1-methylindol-3-yl)propanoate?
The InChIKey is ODNFBOOJZNALCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-3-19-15(18)8-11(9-16)13-10-17(2)14-7-5-4-6-12(13)14/h4-7,10-11H,3,8H2,1-2H3.
What are the key properties of ethyl 3-cyano-3-(1-methylindol-3-yl)propanoate?
ethyl 3-cyano-3-(1-methylindol-3-yl)propanoate has a molecular weight of 256.30 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-3-(1-methylindol-3-yl)propanoate is sourced from PubChem (CID 663396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).