ethyl 1-(2-acetamidoethyl)-6-bromo-5-methoxy-2-methylindole-3-carboxylate

C17H21BrN2O4 — CID 633903

IUPACethyl 1-(2-acetamidoethyl)-6-bromo-5-methoxy-2-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(CCNC(C)=O)c2cc(Br)c(OC)cc12
InChIInChI=1S/C17H21BrN2O4/c1-5-24-17(22)16-10(2)20(7-6-19-11(3)21)14-9-13(18)15(23-4)8-12(14)16/h8-9H,5-7H2,1-4H3,(H,19,21)
InChIKeyYSIWMUCZLXJMJL-UHFFFAOYSA-N
MW397.27 g/mol
LogP3.03
Rot. Bonds6

About ethyl 1-(2-acetamidoethyl)-6-bromo-5-methoxy-2-methylindole-3-carboxylate

ethyl 1-(2-acetamidoethyl)-6-bromo-5-methoxy-2-methylindole-3-carboxylate (PubChem CID 633903) has the molecular formula C17H21BrN2O4 and a molecular weight of 397.27 g/mol. Its IUPAC name is ethyl 1-(2-acetamidoethyl)-6-bromo-5-methoxy-2-methylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-acetamidoethyl)-6-bromo-5-methoxy-2-methylindole-3-carboxylate
PubChem CID633903
Molecular FormulaC17H21BrN2O4
Molecular Weight397.27 g/mol
Exact Mass396.07
IUPAC Nameethyl 1-(2-acetamidoethyl)-6-bromo-5-methoxy-2-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(CCNC(C)=O)c2cc(Br)c(OC)cc12
InChIInChI=1S/C17H21BrN2O4/c1-5-24-17(22)16-10(2)20(7-6-19-11(3)21)14-9-13(18)15(23-4)8-12(14)16/h8-9H,5-7H2,1-4H3,(H,19,21)
InChIKeyYSIWMUCZLXJMJL-UHFFFAOYSA-N
XLogP3.03
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-acetamidoethyl)-6-bromo-5-methoxy-2-methylindole-3-carboxylate?
The IUPAC name of ethyl 1-(2-acetamidoethyl)-6-bromo-5-methoxy-2-methylindole-3-carboxylate (CID 633903) is ethyl 1-(2-acetamidoethyl)-6-bromo-5-methoxy-2-methylindole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-acetamidoethyl)-6-bromo-5-methoxy-2-methylindole-3-carboxylate?
The canonical SMILES for ethyl 1-(2-acetamidoethyl)-6-bromo-5-methoxy-2-methylindole-3-carboxylate is CCOC(=O)c1c(C)n(CCNC(C)=O)c2cc(Br)c(OC)cc12.
What is the InChIKey of ethyl 1-(2-acetamidoethyl)-6-bromo-5-methoxy-2-methylindole-3-carboxylate?
The InChIKey is YSIWMUCZLXJMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O4/c1-5-24-17(22)16-10(2)20(7-6-19-11(3)21)14-9-13(18)15(23-4)8-12(14)16/h8-9H,5-7H2,1-4H3,(H,19,21).
What are the key properties of ethyl 1-(2-acetamidoethyl)-6-bromo-5-methoxy-2-methylindole-3-carboxylate?
ethyl 1-(2-acetamidoethyl)-6-bromo-5-methoxy-2-methylindole-3-carboxylate has a molecular weight of 397.27 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-acetamidoethyl)-6-bromo-5-methoxy-2-methylindole-3-carboxylate is sourced from PubChem (CID 633903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).