ethyl 6-bromo-1,2,5-trimethylindole-3-carboxylate

C14H16BrNO2 — CID 5038827

IUPACethyl 6-bromo-1,2,5-trimethylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C)c2cc(Br)c(C)cc12
InChIInChI=1S/C14H16BrNO2/c1-5-18-14(17)13-9(3)16(4)12-7-11(15)8(2)6-10(12)13/h6-7H,5H2,1-4H3
InChIKeyVWPZQMBEIQDTMV-UHFFFAOYSA-N
MW310.19 g/mol
LogP3.73
Rot. Bonds2

About ethyl 6-bromo-1,2,5-trimethylindole-3-carboxylate

ethyl 6-bromo-1,2,5-trimethylindole-3-carboxylate (PubChem CID 5038827) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is ethyl 6-bromo-1,2,5-trimethylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-1,2,5-trimethylindole-3-carboxylate
PubChem CID5038827
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Nameethyl 6-bromo-1,2,5-trimethylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C)c2cc(Br)c(C)cc12
InChIInChI=1S/C14H16BrNO2/c1-5-18-14(17)13-9(3)16(4)12-7-11(15)8(2)6-10(12)13/h6-7H,5H2,1-4H3
InChIKeyVWPZQMBEIQDTMV-UHFFFAOYSA-N
XLogP3.73
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-1,2,5-trimethylindole-3-carboxylate?
The IUPAC name of ethyl 6-bromo-1,2,5-trimethylindole-3-carboxylate (CID 5038827) is ethyl 6-bromo-1,2,5-trimethylindole-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-1,2,5-trimethylindole-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-1,2,5-trimethylindole-3-carboxylate is CCOC(=O)c1c(C)n(C)c2cc(Br)c(C)cc12.
What is the InChIKey of ethyl 6-bromo-1,2,5-trimethylindole-3-carboxylate?
The InChIKey is VWPZQMBEIQDTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-5-18-14(17)13-9(3)16(4)12-7-11(15)8(2)6-10(12)13/h6-7H,5H2,1-4H3.
What are the key properties of ethyl 6-bromo-1,2,5-trimethylindole-3-carboxylate?
ethyl 6-bromo-1,2,5-trimethylindole-3-carboxylate has a molecular weight of 310.19 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-1,2,5-trimethylindole-3-carboxylate is sourced from PubChem (CID 5038827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).