methyl 3-bromo-6-fluoro-1-methylindole-5-carboxylate

C11H9BrFNO2 — CID 137376226

IUPACmethyl 3-bromo-6-fluoro-1-methylindole-5-carboxylate
SMILESCOC(=O)c1cc2c(Br)cn(C)c2cc1F
InChIInChI=1S/C11H9BrFNO2/c1-14-5-8(12)6-3-7(11(15)16-2)9(13)4-10(6)14/h3-5H,1-2H3
InChIKeyVFGAAFDBJMJSTK-UHFFFAOYSA-N
MW286.10 g/mol
LogP2.87
Rot. Bonds1

About methyl 3-bromo-6-fluoro-1-methylindole-5-carboxylate

methyl 3-bromo-6-fluoro-1-methylindole-5-carboxylate (PubChem CID 137376226) has the molecular formula C11H9BrFNO2 and a molecular weight of 286.10 g/mol. Its IUPAC name is methyl 3-bromo-6-fluoro-1-methylindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-6-fluoro-1-methylindole-5-carboxylate
PubChem CID137376226
Molecular FormulaC11H9BrFNO2
Molecular Weight286.10 g/mol
Exact Mass284.98
IUPAC Namemethyl 3-bromo-6-fluoro-1-methylindole-5-carboxylate
SMILESCOC(=O)c1cc2c(Br)cn(C)c2cc1F
InChIInChI=1S/C11H9BrFNO2/c1-14-5-8(12)6-3-7(11(15)16-2)9(13)4-10(6)14/h3-5H,1-2H3
InChIKeyVFGAAFDBJMJSTK-UHFFFAOYSA-N
XLogP2.87
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.10
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-carbonochloridoyl-5-fluoro-1-methylindole-6-carboxylate
CID 170653116
methyl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate
CID 43436763
methyl 2-fluoro-4,5-dimethoxybenzoate
CID 86155175
methyl 2-bromo-4-fluoro-5-hydroxybenzoate
CID 66545209
methyl 4-bromo-5-fluoro-2-hydroxybenzoate
CID 66887268
methyl 5-bromo-4-fluoro-2-(hydroxymethyl)benzoate
CID 163395449
methyl 2-bromo-4-fluoro-5-(hydroxymethyl)benzoate
CID 118186621
methyl 3-bromo-5-fluoro-2H-indazole-6-carboxylate
CID 131513265
methyl 4-bromo-5-fluoro-2-iodobenzoate
CID 130516007
methyl 1-(azetidin-3-yl)-6-fluoro-3-methylindazole-5-carboxylate
CID 129166208
methyl 2-[(6-fluoro-1-methylindol-3-yl)methyl]benzoate
CID 176550674
methyl 4-bromo-2,3,5-trifluorobenzoate
CID 122620788

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-6-fluoro-1-methylindole-5-carboxylate?
The IUPAC name of methyl 3-bromo-6-fluoro-1-methylindole-5-carboxylate (CID 137376226) is methyl 3-bromo-6-fluoro-1-methylindole-5-carboxylate.
What is the SMILES notation for methyl 3-bromo-6-fluoro-1-methylindole-5-carboxylate?
The canonical SMILES for methyl 3-bromo-6-fluoro-1-methylindole-5-carboxylate is COC(=O)c1cc2c(Br)cn(C)c2cc1F.
What is the InChIKey of methyl 3-bromo-6-fluoro-1-methylindole-5-carboxylate?
The InChIKey is VFGAAFDBJMJSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFNO2/c1-14-5-8(12)6-3-7(11(15)16-2)9(13)4-10(6)14/h3-5H,1-2H3.
What are the key properties of methyl 3-bromo-6-fluoro-1-methylindole-5-carboxylate?
methyl 3-bromo-6-fluoro-1-methylindole-5-carboxylate has a molecular weight of 286.10 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-6-fluoro-1-methylindole-5-carboxylate is sourced from PubChem (CID 137376226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).