ethyl 4-[7-bromo-1-(4-ethoxy-4-oxobutyl)indol-3-yl]butanoate

C20H26BrNO4 — CID 66738975

IUPACethyl 4-[7-bromo-1-(4-ethoxy-4-oxobutyl)indol-3-yl]butanoate
SMILESCCOC(=O)CCCc1cn(CCCC(=O)OCC)c2c(Br)cccc12
InChIInChI=1S/C20H26BrNO4/c1-3-25-18(23)11-5-8-15-14-22(13-7-12-19(24)26-4-2)20-16(15)9-6-10-17(20)21/h6,9-10,14H,3-5,7-8,11-13H2,1-2H3
InChIKeyOAVRBKFNZLSRPT-UHFFFAOYSA-N
MW424.34 g/mol
LogP4.63
Rot. Bonds10

About ethyl 4-[7-bromo-1-(4-ethoxy-4-oxobutyl)indol-3-yl]butanoate

ethyl 4-[7-bromo-1-(4-ethoxy-4-oxobutyl)indol-3-yl]butanoate (PubChem CID 66738975) has the molecular formula C20H26BrNO4 and a molecular weight of 424.34 g/mol. Its IUPAC name is ethyl 4-[7-bromo-1-(4-ethoxy-4-oxobutyl)indol-3-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[7-bromo-1-(4-ethoxy-4-oxobutyl)indol-3-yl]butanoate
PubChem CID66738975
Molecular FormulaC20H26BrNO4
Molecular Weight424.34 g/mol
Exact Mass423.10
IUPAC Nameethyl 4-[7-bromo-1-(4-ethoxy-4-oxobutyl)indol-3-yl]butanoate
SMILESCCOC(=O)CCCc1cn(CCCC(=O)OCC)c2c(Br)cccc12
InChIInChI=1S/C20H26BrNO4/c1-3-25-18(23)11-5-8-15-14-22(13-7-12-19(24)26-4-2)20-16(15)9-6-10-17(20)21/h6,9-10,14H,3-5,7-8,11-13H2,1-2H3
InChIKeyOAVRBKFNZLSRPT-UHFFFAOYSA-N
XLogP4.63
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7-bromo-1-(4-ethoxy-4-oxobutyl)indol-3-yl]butanoate?
The IUPAC name of ethyl 4-[7-bromo-1-(4-ethoxy-4-oxobutyl)indol-3-yl]butanoate (CID 66738975) is ethyl 4-[7-bromo-1-(4-ethoxy-4-oxobutyl)indol-3-yl]butanoate.
What is the SMILES notation for ethyl 4-[7-bromo-1-(4-ethoxy-4-oxobutyl)indol-3-yl]butanoate?
The canonical SMILES for ethyl 4-[7-bromo-1-(4-ethoxy-4-oxobutyl)indol-3-yl]butanoate is CCOC(=O)CCCc1cn(CCCC(=O)OCC)c2c(Br)cccc12.
What is the InChIKey of ethyl 4-[7-bromo-1-(4-ethoxy-4-oxobutyl)indol-3-yl]butanoate?
The InChIKey is OAVRBKFNZLSRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrNO4/c1-3-25-18(23)11-5-8-15-14-22(13-7-12-19(24)26-4-2)20-16(15)9-6-10-17(20)21/h6,9-10,14H,3-5,7-8,11-13H2,1-2H3.
What are the key properties of ethyl 4-[7-bromo-1-(4-ethoxy-4-oxobutyl)indol-3-yl]butanoate?
ethyl 4-[7-bromo-1-(4-ethoxy-4-oxobutyl)indol-3-yl]butanoate has a molecular weight of 424.34 g/mol, XLogP of 4.63, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[7-bromo-1-(4-ethoxy-4-oxobutyl)indol-3-yl]butanoate is sourced from PubChem (CID 66738975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).