(2S)-3-(6-fluoro-1H-indol-3-yl)-2-methoxypropanoic acid

C12H12FNO3 — CID 167015185

IUPAC(2S)-3-(6-fluoro-1H-indol-3-yl)-2-methoxypropanoic acid
SMILESCO[C@@H](Cc1c[nH]c2cc(F)ccc12)C(=O)O
InChIInChI=1S/C12H12FNO3/c1-17-11(12(15)16)4-7-6-14-10-5-8(13)2-3-9(7)10/h2-3,5-6,11,14H,4H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyXMUMAHOZXCEIKD-NSHDSACASA-N
MW237.23 g/mol
LogP1.95
Rot. Bonds4

About (2S)-3-(6-fluoro-1H-indol-3-yl)-2-methoxypropanoic acid

(2S)-3-(6-fluoro-1H-indol-3-yl)-2-methoxypropanoic acid (PubChem CID 167015185) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is (2S)-3-(6-fluoro-1H-indol-3-yl)-2-methoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-(6-fluoro-1H-indol-3-yl)-2-methoxypropanoic acid
PubChem CID167015185
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Name(2S)-3-(6-fluoro-1H-indol-3-yl)-2-methoxypropanoic acid
SMILESCO[C@@H](Cc1c[nH]c2cc(F)ccc12)C(=O)O
InChIInChI=1S/C12H12FNO3/c1-17-11(12(15)16)4-7-6-14-10-5-8(13)2-3-9(7)10/h2-3,5-6,11,14H,4H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyXMUMAHOZXCEIKD-NSHDSACASA-N
XLogP1.95
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-2-[(6-fluoro-1H-indol-3-yl)methyl]butanoic acid
CID 139519329
3-(6-fluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23340088
methyl 2-[(2-amino-3-methoxypropanoyl)amino]-3-(6-fluoro-1H-indol-3-yl)propanoate
CID 120991876
1-(6-fluoro-1H-indol-3-yl)butan-2-amine;hydrochloride
CID 86018044
2-[(3,4-dimethoxyphenyl)carbamoylamino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid
CID 119037268
2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid
CID 68979143
3-[[2-(6-fluoro-1H-indol-3-yl)acetyl]-methylamino]-2-methylpropanoic acid
CID 119228796
4-(6-fluoro-1H-indol-3-yl)butan-2-one
CID 28806457
methyl (2S)-2-[[2-(6-fluoro-1H-indol-3-yl)-2-oxoacetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 146146366
3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309421
(2S)-3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 94021235
(2S)-2-(tert-butylamino)-1-(6-fluoro-1H-indol-3-yl)-4,4-dimethylpentan-3-one
CID 171439337

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(6-fluoro-1H-indol-3-yl)-2-methoxypropanoic acid?
The IUPAC name of (2S)-3-(6-fluoro-1H-indol-3-yl)-2-methoxypropanoic acid (CID 167015185) is (2S)-3-(6-fluoro-1H-indol-3-yl)-2-methoxypropanoic acid.
What is the SMILES notation for (2S)-3-(6-fluoro-1H-indol-3-yl)-2-methoxypropanoic acid?
The canonical SMILES for (2S)-3-(6-fluoro-1H-indol-3-yl)-2-methoxypropanoic acid is CO[C@@H](Cc1c[nH]c2cc(F)ccc12)C(=O)O.
What is the InChIKey of (2S)-3-(6-fluoro-1H-indol-3-yl)-2-methoxypropanoic acid?
The InChIKey is XMUMAHOZXCEIKD-NSHDSACASA-N. The full InChI is InChI=1S/C12H12FNO3/c1-17-11(12(15)16)4-7-6-14-10-5-8(13)2-3-9(7)10/h2-3,5-6,11,14H,4H2,1H3,(H,15,16)/t11-/m0/s1.
What are the key properties of (2S)-3-(6-fluoro-1H-indol-3-yl)-2-methoxypropanoic acid?
(2S)-3-(6-fluoro-1H-indol-3-yl)-2-methoxypropanoic acid has a molecular weight of 237.23 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(6-fluoro-1H-indol-3-yl)-2-methoxypropanoic acid is sourced from PubChem (CID 167015185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).