methyl 3-(5-bromo-6-fluoro-1H-indol-2-yl)propanoate

C12H11BrFNO2 — CID 146661471

IUPACmethyl 3-(5-bromo-6-fluoro-1H-indol-2-yl)propanoate
SMILESCOC(=O)CCc1cc2cc(Br)c(F)cc2[nH]1
InChIInChI=1S/C12H11BrFNO2/c1-17-12(16)3-2-8-4-7-5-9(13)10(14)6-11(7)15-8/h4-6,15H,2-3H2,1H3
InChIKeyZCXNFGNZNYXHDP-UHFFFAOYSA-N
MW300.13 g/mol
LogP3.18
Rot. Bonds3

About methyl 3-(5-bromo-6-fluoro-1H-indol-2-yl)propanoate

methyl 3-(5-bromo-6-fluoro-1H-indol-2-yl)propanoate (PubChem CID 146661471) has the molecular formula C12H11BrFNO2 and a molecular weight of 300.13 g/mol. Its IUPAC name is methyl 3-(5-bromo-6-fluoro-1H-indol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(5-bromo-6-fluoro-1H-indol-2-yl)propanoate
PubChem CID146661471
Molecular FormulaC12H11BrFNO2
Molecular Weight300.13 g/mol
Exact Mass299.00
IUPAC Namemethyl 3-(5-bromo-6-fluoro-1H-indol-2-yl)propanoate
SMILESCOC(=O)CCc1cc2cc(Br)c(F)cc2[nH]1
InChIInChI=1S/C12H11BrFNO2/c1-17-12(16)3-2-8-4-7-5-9(13)10(14)6-11(7)15-8/h4-6,15H,2-3H2,1H3
InChIKeyZCXNFGNZNYXHDP-UHFFFAOYSA-N
XLogP3.18
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.13
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-bromo-6-fluoro-1H-indol-2-yl)propanoate?
The IUPAC name of methyl 3-(5-bromo-6-fluoro-1H-indol-2-yl)propanoate (CID 146661471) is methyl 3-(5-bromo-6-fluoro-1H-indol-2-yl)propanoate.
What is the SMILES notation for methyl 3-(5-bromo-6-fluoro-1H-indol-2-yl)propanoate?
The canonical SMILES for methyl 3-(5-bromo-6-fluoro-1H-indol-2-yl)propanoate is COC(=O)CCc1cc2cc(Br)c(F)cc2[nH]1.
What is the InChIKey of methyl 3-(5-bromo-6-fluoro-1H-indol-2-yl)propanoate?
The InChIKey is ZCXNFGNZNYXHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNO2/c1-17-12(16)3-2-8-4-7-5-9(13)10(14)6-11(7)15-8/h4-6,15H,2-3H2,1H3.
What are the key properties of methyl 3-(5-bromo-6-fluoro-1H-indol-2-yl)propanoate?
methyl 3-(5-bromo-6-fluoro-1H-indol-2-yl)propanoate has a molecular weight of 300.13 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-bromo-6-fluoro-1H-indol-2-yl)propanoate is sourced from PubChem (CID 146661471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).