methyl 2,3,6-tribromoindole-1-carboxylate

C10H6Br3NO2 — CID 11994446

IUPACmethyl 2,3,6-tribromoindole-1-carboxylate
SMILESCOC(=O)n1c(Br)c(Br)c2ccc(Br)cc21
InChIInChI=1S/C10H6Br3NO2/c1-16-10(15)14-7-4-5(11)2-3-6(7)8(12)9(14)13/h2-4H,1H3
InChIKeyONNHWLWOHFGPBT-UHFFFAOYSA-N
MW411.88 g/mol
LogP4.54
Rot. Bonds

About methyl 2,3,6-tribromoindole-1-carboxylate

methyl 2,3,6-tribromoindole-1-carboxylate (PubChem CID 11994446) has the molecular formula C10H6Br3NO2 and a molecular weight of 411.88 g/mol. Its IUPAC name is methyl 2,3,6-tribromoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,3,6-tribromoindole-1-carboxylate
PubChem CID11994446
Molecular FormulaC10H6Br3NO2
Molecular Weight411.88 g/mol
Exact Mass408.79
IUPAC Namemethyl 2,3,6-tribromoindole-1-carboxylate
SMILESCOC(=O)n1c(Br)c(Br)c2ccc(Br)cc21
InChIInChI=1S/C10H6Br3NO2/c1-16-10(15)14-7-4-5(11)2-3-6(7)8(12)9(14)13/h2-4H,1H3
InChIKeyONNHWLWOHFGPBT-UHFFFAOYSA-N
XLogP4.54
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.88
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3,6-tribromoindole-1-carboxylate?
The IUPAC name of methyl 2,3,6-tribromoindole-1-carboxylate (CID 11994446) is methyl 2,3,6-tribromoindole-1-carboxylate.
What is the SMILES notation for methyl 2,3,6-tribromoindole-1-carboxylate?
The canonical SMILES for methyl 2,3,6-tribromoindole-1-carboxylate is COC(=O)n1c(Br)c(Br)c2ccc(Br)cc21.
What is the InChIKey of methyl 2,3,6-tribromoindole-1-carboxylate?
The InChIKey is ONNHWLWOHFGPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Br3NO2/c1-16-10(15)14-7-4-5(11)2-3-6(7)8(12)9(14)13/h2-4H,1H3.
What are the key properties of methyl 2,3,6-tribromoindole-1-carboxylate?
methyl 2,3,6-tribromoindole-1-carboxylate has a molecular weight of 411.88 g/mol, XLogP of 4.54, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,6-tribromoindole-1-carboxylate is sourced from PubChem (CID 11994446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).