ethyl 4-(5-bromo-1H-indol-3-yl)butanoate

C14H16BrNO2 — CID 6425300

IUPACethyl 4-(5-bromo-1H-indol-3-yl)butanoate
SMILESCCOC(=O)CCCc1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C14H16BrNO2/c1-2-18-14(17)5-3-4-10-9-16-13-7-6-11(15)8-12(10)13/h6-9,16H,2-5H2,1H3
InChIKeyJVAHDKLRASOYGS-UHFFFAOYSA-N
MW310.19 g/mol
LogP3.82
Rot. Bonds5

About ethyl 4-(5-bromo-1H-indol-3-yl)butanoate

ethyl 4-(5-bromo-1H-indol-3-yl)butanoate (PubChem CID 6425300) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is ethyl 4-(5-bromo-1H-indol-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(5-bromo-1H-indol-3-yl)butanoate
PubChem CID6425300
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Nameethyl 4-(5-bromo-1H-indol-3-yl)butanoate
SMILESCCOC(=O)CCCc1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C14H16BrNO2/c1-2-18-14(17)5-3-4-10-9-16-13-7-6-11(15)8-12(10)13/h6-9,16H,2-5H2,1H3
InChIKeyJVAHDKLRASOYGS-UHFFFAOYSA-N
XLogP3.82
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-bromo-1H-indol-3-yl)butanoate?
The IUPAC name of ethyl 4-(5-bromo-1H-indol-3-yl)butanoate (CID 6425300) is ethyl 4-(5-bromo-1H-indol-3-yl)butanoate.
What is the SMILES notation for ethyl 4-(5-bromo-1H-indol-3-yl)butanoate?
The canonical SMILES for ethyl 4-(5-bromo-1H-indol-3-yl)butanoate is CCOC(=O)CCCc1c[nH]c2ccc(Br)cc12.
What is the InChIKey of ethyl 4-(5-bromo-1H-indol-3-yl)butanoate?
The InChIKey is JVAHDKLRASOYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-2-18-14(17)5-3-4-10-9-16-13-7-6-11(15)8-12(10)13/h6-9,16H,2-5H2,1H3.
What are the key properties of ethyl 4-(5-bromo-1H-indol-3-yl)butanoate?
ethyl 4-(5-bromo-1H-indol-3-yl)butanoate has a molecular weight of 310.19 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-bromo-1H-indol-3-yl)butanoate is sourced from PubChem (CID 6425300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).