methyl 6-bromo-1H-indole-3-carboxylate

C10H8BrNO2 — CID 11499811

IUPACmethyl 6-bromo-1H-indole-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C10H8BrNO2/c1-14-10(13)8-5-12-9-4-6(11)2-3-7(8)9/h2-5,12H,1H3
InChIKeySKZJYJMYLUQJPG-UHFFFAOYSA-N
MW254.08 g/mol
LogP2.72
Rot. Bonds1

About methyl 6-bromo-1H-indole-3-carboxylate

methyl 6-bromo-1H-indole-3-carboxylate (PubChem CID 11499811) has the molecular formula C10H8BrNO2 and a molecular weight of 254.08 g/mol. Its IUPAC name is methyl 6-bromo-1H-indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-1H-indole-3-carboxylate
PubChem CID11499811
Molecular FormulaC10H8BrNO2
Molecular Weight254.08 g/mol
Exact Mass252.97
IUPAC Namemethyl 6-bromo-1H-indole-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C10H8BrNO2/c1-14-10(13)8-5-12-9-4-6(11)2-3-7(8)9/h2-5,12H,1H3
InChIKeySKZJYJMYLUQJPG-UHFFFAOYSA-N
XLogP2.72
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.08
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-1H-indole-3-carboxylate?
The IUPAC name of methyl 6-bromo-1H-indole-3-carboxylate (CID 11499811) is methyl 6-bromo-1H-indole-3-carboxylate.
What is the SMILES notation for methyl 6-bromo-1H-indole-3-carboxylate?
The canonical SMILES for methyl 6-bromo-1H-indole-3-carboxylate is COC(=O)c1c[nH]c2cc(Br)ccc12.
What is the InChIKey of methyl 6-bromo-1H-indole-3-carboxylate?
The InChIKey is SKZJYJMYLUQJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO2/c1-14-10(13)8-5-12-9-4-6(11)2-3-7(8)9/h2-5,12H,1H3.
What are the key properties of methyl 6-bromo-1H-indole-3-carboxylate?
methyl 6-bromo-1H-indole-3-carboxylate has a molecular weight of 254.08 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-1H-indole-3-carboxylate is sourced from PubChem (CID 11499811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).