methyl 3-(6-fluoro-1H-indol-3-yl)-2,3-dihydroxypropanoate

C12H12FNO4 — CID 171865464

IUPACmethyl 3-(6-fluoro-1H-indol-3-yl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1c[nH]c2cc(F)ccc12
InChIInChI=1S/C12H12FNO4/c1-18-12(17)11(16)10(15)8-5-14-9-4-6(13)2-3-7(8)9/h2-5,10-11,14-16H,1H3
InChIKeyXAUYLQUZUGSOSA-UHFFFAOYSA-N
MW253.23 g/mol
LogP0.87
Rot. Bonds3

About methyl 3-(6-fluoro-1H-indol-3-yl)-2,3-dihydroxypropanoate

methyl 3-(6-fluoro-1H-indol-3-yl)-2,3-dihydroxypropanoate (PubChem CID 171865464) has the molecular formula C12H12FNO4 and a molecular weight of 253.23 g/mol. Its IUPAC name is methyl 3-(6-fluoro-1H-indol-3-yl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-(6-fluoro-1H-indol-3-yl)-2,3-dihydroxypropanoate
PubChem CID171865464
Molecular FormulaC12H12FNO4
Molecular Weight253.23 g/mol
Exact Mass253.08
IUPAC Namemethyl 3-(6-fluoro-1H-indol-3-yl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1c[nH]c2cc(F)ccc12
InChIInChI=1S/C12H12FNO4/c1-18-12(17)11(16)10(15)8-5-14-9-4-6(13)2-3-7(8)9/h2-5,10-11,14-16H,1H3
InChIKeyXAUYLQUZUGSOSA-UHFFFAOYSA-N
XLogP0.87
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(6-fluoro-1H-indol-3-yl)-2-hydroxyacetate
CID 115073267
2-(6-fluoro-1H-indol-3-yl)-2-hydroxyacetic acid
CID 115073431
2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-4-fluorobenzoic acid
CID 171864337
methyl 3-(4-fluorophenyl)-2,3-dihydroxypropanoate
CID 15056442
methyl 3-[4-fluoro-2-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate
CID 171863951
(2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid
CID 42581936
6-fluoro-1H-indole-3-carbohydrazide
CID 129321028
methyl 3-(3-bromo-1,2-dihydroxypropyl)-1H-indole-6-carboxylate
CID 171861364
N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylpropanamide
CID 49408649
methyl 2,3-dihydroxy-3-(4-oxo-1H-quinolin-7-yl)propanoate
CID 171864848
(2S)-3-(6-fluoro-1H-indol-3-yl)-2-methoxypropanoic acid
CID 167015185
benzyl N-[(6-fluoro-1H-indol-3-yl)-phenylmethyl]carbamate
CID 71746186

Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-fluoro-1H-indol-3-yl)-2,3-dihydroxypropanoate?
The IUPAC name of methyl 3-(6-fluoro-1H-indol-3-yl)-2,3-dihydroxypropanoate (CID 171865464) is methyl 3-(6-fluoro-1H-indol-3-yl)-2,3-dihydroxypropanoate.
What is the SMILES notation for methyl 3-(6-fluoro-1H-indol-3-yl)-2,3-dihydroxypropanoate?
The canonical SMILES for methyl 3-(6-fluoro-1H-indol-3-yl)-2,3-dihydroxypropanoate is COC(=O)C(O)C(O)c1c[nH]c2cc(F)ccc12.
What is the InChIKey of methyl 3-(6-fluoro-1H-indol-3-yl)-2,3-dihydroxypropanoate?
The InChIKey is XAUYLQUZUGSOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO4/c1-18-12(17)11(16)10(15)8-5-14-9-4-6(13)2-3-7(8)9/h2-5,10-11,14-16H,1H3.
What are the key properties of methyl 3-(6-fluoro-1H-indol-3-yl)-2,3-dihydroxypropanoate?
methyl 3-(6-fluoro-1H-indol-3-yl)-2,3-dihydroxypropanoate has a molecular weight of 253.23 g/mol, XLogP of 0.87, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-fluoro-1H-indol-3-yl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 171865464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).