3-(4-fluoro-1H-indol-3-yl)-2-(methylamino)propanoic acid

C12H13FN2O2 — CID 139519420

IUPAC3-(4-fluoro-1H-indol-3-yl)-2-(methylamino)propanoic acid
SMILESCNC(Cc1c[nH]c2cccc(F)c12)C(=O)O
InChIInChI=1S/C12H13FN2O2/c1-14-10(12(16)17)5-7-6-15-9-4-2-3-8(13)11(7)9/h2-4,6,10,14-15H,5H2,1H3,(H,16,17)
InChIKeyXRUUMAIJFWEJHA-UHFFFAOYSA-N
MW236.25 g/mol
LogP1.52
Rot. Bonds4

About 3-(4-fluoro-1H-indol-3-yl)-2-(methylamino)propanoic acid

3-(4-fluoro-1H-indol-3-yl)-2-(methylamino)propanoic acid (PubChem CID 139519420) has the molecular formula C12H13FN2O2 and a molecular weight of 236.25 g/mol. Its IUPAC name is 3-(4-fluoro-1H-indol-3-yl)-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-fluoro-1H-indol-3-yl)-2-(methylamino)propanoic acid
PubChem CID139519420
Molecular FormulaC12H13FN2O2
Molecular Weight236.25 g/mol
Exact Mass236.10
IUPAC Name3-(4-fluoro-1H-indol-3-yl)-2-(methylamino)propanoic acid
SMILESCNC(Cc1c[nH]c2cccc(F)c12)C(=O)O
InChIInChI=1S/C12H13FN2O2/c1-14-10(12(16)17)5-7-6-15-9-4-2-3-8(13)11(7)9/h2-4,6,10,14-15H,5H2,1H3,(H,16,17)
InChIKeyXRUUMAIJFWEJHA-UHFFFAOYSA-N
XLogP1.52
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-carboxy-2-(methylamino)ethyl]-N-hydroxy-1H-indol-4-amine oxide
CID 163178509
2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;ethane
CID 145142426
(2S)-2-amino-3-(4-(18F)fluoro-1H-indol-3-yl)propanoic acid
CID 177451224
1-(4-fluoro-1H-indol-3-yl)-4-methyl-2-(phosphanylamino)pentan-3-one
CID 177194442
1-(4-fluoro-1H-indol-3-yl)-N-methylpropan-2-amine
CID 117194879
3-(4-fluoro-1H-indol-3-yl)-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 167733017
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
2-[(5-chlorofuran-2-carbonyl)amino]-3-(4-fluoro-1H-indol-3-yl)propanoic acid
CID 167862017
2-[(4-bromo-2-methylsulfanylbenzoyl)amino]-3-(4-fluoro-1H-indol-3-yl)propanoic acid
CID 166333876
1H-indole;3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 174381341
2-[(4-fluoro-1H-indol-3-yl)sulfonylamino]-4-methylpentanoic acid
CID 122069969
3-(4-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 46737429

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-1H-indol-3-yl)-2-(methylamino)propanoic acid?
The IUPAC name of 3-(4-fluoro-1H-indol-3-yl)-2-(methylamino)propanoic acid (CID 139519420) is 3-(4-fluoro-1H-indol-3-yl)-2-(methylamino)propanoic acid.
What is the SMILES notation for 3-(4-fluoro-1H-indol-3-yl)-2-(methylamino)propanoic acid?
The canonical SMILES for 3-(4-fluoro-1H-indol-3-yl)-2-(methylamino)propanoic acid is CNC(Cc1c[nH]c2cccc(F)c12)C(=O)O.
What is the InChIKey of 3-(4-fluoro-1H-indol-3-yl)-2-(methylamino)propanoic acid?
The InChIKey is XRUUMAIJFWEJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2/c1-14-10(12(16)17)5-7-6-15-9-4-2-3-8(13)11(7)9/h2-4,6,10,14-15H,5H2,1H3,(H,16,17).
What are the key properties of 3-(4-fluoro-1H-indol-3-yl)-2-(methylamino)propanoic acid?
3-(4-fluoro-1H-indol-3-yl)-2-(methylamino)propanoic acid has a molecular weight of 236.25 g/mol, XLogP of 1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-1H-indol-3-yl)-2-(methylamino)propanoic acid is sourced from PubChem (CID 139519420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).