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

C12H11ClFNO2 — CID 68676261

IUPACmethyl 3-(6-chloro-5-fluoro-1H-indol-2-yl)propanoate
SMILESCOC(=O)CCc1cc2cc(F)c(Cl)cc2[nH]1
InChIInChI=1S/C12H11ClFNO2/c1-17-12(16)3-2-8-4-7-5-10(14)9(13)6-11(7)15-8/h4-6,15H,2-3H2,1H3
InChIKeyQNRVBDOJNCWEHB-UHFFFAOYSA-N
MW255.68 g/mol
LogP3.07
Rot. Bonds3

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

methyl 3-(6-chloro-5-fluoro-1H-indol-2-yl)propanoate (PubChem CID 68676261) has the molecular formula C12H11ClFNO2 and a molecular weight of 255.68 g/mol. Its IUPAC name is methyl 3-(6-chloro-5-fluoro-1H-indol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(6-chloro-5-fluoro-1H-indol-2-yl)propanoate
PubChem CID68676261
Molecular FormulaC12H11ClFNO2
Molecular Weight255.68 g/mol
Exact Mass255.05
IUPAC Namemethyl 3-(6-chloro-5-fluoro-1H-indol-2-yl)propanoate
SMILESCOC(=O)CCc1cc2cc(F)c(Cl)cc2[nH]1
InChIInChI=1S/C12H11ClFNO2/c1-17-12(16)3-2-8-4-7-5-10(14)9(13)6-11(7)15-8/h4-6,15H,2-3H2,1H3
InChIKeyQNRVBDOJNCWEHB-UHFFFAOYSA-N
XLogP3.07
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.68
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-chloro-5-fluoro-1H-indol-2-yl)propanoate?
The IUPAC name of methyl 3-(6-chloro-5-fluoro-1H-indol-2-yl)propanoate (CID 68676261) is methyl 3-(6-chloro-5-fluoro-1H-indol-2-yl)propanoate.
What is the SMILES notation for methyl 3-(6-chloro-5-fluoro-1H-indol-2-yl)propanoate?
The canonical SMILES for methyl 3-(6-chloro-5-fluoro-1H-indol-2-yl)propanoate is COC(=O)CCc1cc2cc(F)c(Cl)cc2[nH]1.
What is the InChIKey of methyl 3-(6-chloro-5-fluoro-1H-indol-2-yl)propanoate?
The InChIKey is QNRVBDOJNCWEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO2/c1-17-12(16)3-2-8-4-7-5-10(14)9(13)6-11(7)15-8/h4-6,15H,2-3H2,1H3.
What are the key properties of methyl 3-(6-chloro-5-fluoro-1H-indol-2-yl)propanoate?
methyl 3-(6-chloro-5-fluoro-1H-indol-2-yl)propanoate has a molecular weight of 255.68 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-chloro-5-fluoro-1H-indol-2-yl)propanoate is sourced from PubChem (CID 68676261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).