ethyl 3-cyano-3-(1H-indol-3-yl)propanoate

C14H14N2O2 — CID 593408

IUPACethyl 3-cyano-3-(1H-indol-3-yl)propanoate
SMILESCCOC(=O)CC(C#N)c1c[nH]c2ccccc12
InChIInChI=1S/C14H14N2O2/c1-2-18-14(17)7-10(8-15)12-9-16-13-6-4-3-5-11(12)13/h3-6,9-10,16H,2,7H2,1H3
InChIKeyGOTNBVYYMNYPJJ-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.73
Rot. Bonds4

About ethyl 3-cyano-3-(1H-indol-3-yl)propanoate

ethyl 3-cyano-3-(1H-indol-3-yl)propanoate (PubChem CID 593408) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is ethyl 3-cyano-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-cyano-3-(1H-indol-3-yl)propanoate
PubChem CID593408
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Nameethyl 3-cyano-3-(1H-indol-3-yl)propanoate
SMILESCCOC(=O)CC(C#N)c1c[nH]c2ccccc12
InChIInChI=1S/C14H14N2O2/c1-2-18-14(17)7-10(8-15)12-9-16-13-6-4-3-5-11(12)13/h3-6,9-10,16H,2,7H2,1H3
InChIKeyGOTNBVYYMNYPJJ-UHFFFAOYSA-N
XLogP2.73
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-3-(1H-indol-3-yl)propanoate?
The IUPAC name of ethyl 3-cyano-3-(1H-indol-3-yl)propanoate (CID 593408) is ethyl 3-cyano-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for ethyl 3-cyano-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for ethyl 3-cyano-3-(1H-indol-3-yl)propanoate is CCOC(=O)CC(C#N)c1c[nH]c2ccccc12.
What is the InChIKey of ethyl 3-cyano-3-(1H-indol-3-yl)propanoate?
The InChIKey is GOTNBVYYMNYPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-2-18-14(17)7-10(8-15)12-9-16-13-6-4-3-5-11(12)13/h3-6,9-10,16H,2,7H2,1H3.
What are the key properties of ethyl 3-cyano-3-(1H-indol-3-yl)propanoate?
ethyl 3-cyano-3-(1H-indol-3-yl)propanoate has a molecular weight of 242.28 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 593408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).