ethyl 6-bromo-5-methoxy-2-methyl-1H-indole-3-carboxylate

C13H14BrNO3 — CID 878538

IUPACethyl 6-bromo-5-methoxy-2-methyl-1H-indole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c2cc(Br)c(OC)cc12
InChIInChI=1S/C13H14BrNO3/c1-4-18-13(16)12-7(2)15-10-6-9(14)11(17-3)5-8(10)12/h5-6,15H,4H2,1-3H3
InChIKeyZHIMVEIMSXGYPB-UHFFFAOYSA-N
MW312.16 g/mol
LogP3.42
Rot. Bonds3

About ethyl 6-bromo-5-methoxy-2-methyl-1H-indole-3-carboxylate

ethyl 6-bromo-5-methoxy-2-methyl-1H-indole-3-carboxylate (PubChem CID 878538) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is ethyl 6-bromo-5-methoxy-2-methyl-1H-indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-5-methoxy-2-methyl-1H-indole-3-carboxylate
PubChem CID878538
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Nameethyl 6-bromo-5-methoxy-2-methyl-1H-indole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c2cc(Br)c(OC)cc12
InChIInChI=1S/C13H14BrNO3/c1-4-18-13(16)12-7(2)15-10-6-9(14)11(17-3)5-8(10)12/h5-6,15H,4H2,1-3H3
InChIKeyZHIMVEIMSXGYPB-UHFFFAOYSA-N
XLogP3.42
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-5-methoxy-2-methyl-1H-indole-3-carboxylate?
The IUPAC name of ethyl 6-bromo-5-methoxy-2-methyl-1H-indole-3-carboxylate (CID 878538) is ethyl 6-bromo-5-methoxy-2-methyl-1H-indole-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-5-methoxy-2-methyl-1H-indole-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-5-methoxy-2-methyl-1H-indole-3-carboxylate is CCOC(=O)c1c(C)[nH]c2cc(Br)c(OC)cc12.
What is the InChIKey of ethyl 6-bromo-5-methoxy-2-methyl-1H-indole-3-carboxylate?
The InChIKey is ZHIMVEIMSXGYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-4-18-13(16)12-7(2)15-10-6-9(14)11(17-3)5-8(10)12/h5-6,15H,4H2,1-3H3.
What are the key properties of ethyl 6-bromo-5-methoxy-2-methyl-1H-indole-3-carboxylate?
ethyl 6-bromo-5-methoxy-2-methyl-1H-indole-3-carboxylate has a molecular weight of 312.16 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-5-methoxy-2-methyl-1H-indole-3-carboxylate is sourced from PubChem (CID 878538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).