(2S)-3,3,3-trifluoro-2-(1H-indol-3-yl)propanoic acid

C11H8F3NO2 — CID 2324682

IUPAC(2S)-3,3,3-trifluoro-2-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@H](c1c[nH]c2ccccc12)C(F)(F)F
InChIInChI=1S/C11H8F3NO2/c12-11(13,14)9(10(16)17)7-5-15-8-4-2-1-3-6(7)8/h1-5,9,15H,(H,16,17)/t9-/m0/s1
InChIKeyGFOVJSGKTMFCRY-VIFPVBQESA-N
MW243.18 g/mol
LogP2.90
Rot. Bonds2

About (2S)-3,3,3-trifluoro-2-(1H-indol-3-yl)propanoic acid

(2S)-3,3,3-trifluoro-2-(1H-indol-3-yl)propanoic acid (PubChem CID 2324682) has the molecular formula C11H8F3NO2 and a molecular weight of 243.18 g/mol. Its IUPAC name is (2S)-3,3,3-trifluoro-2-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-3,3,3-trifluoro-2-(1H-indol-3-yl)propanoic acid
PubChem CID2324682
Molecular FormulaC11H8F3NO2
Molecular Weight243.18 g/mol
Exact Mass243.05
IUPAC Name(2S)-3,3,3-trifluoro-2-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@H](c1c[nH]c2ccccc12)C(F)(F)F
InChIInChI=1S/C11H8F3NO2/c12-11(13,14)9(10(16)17)7-5-15-8-4-2-1-3-6(7)8/h1-5,9,15H,(H,16,17)/t9-/m0/s1
InChIKeyGFOVJSGKTMFCRY-VIFPVBQESA-N
XLogP2.90
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

ethyl 3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate
CID 4527747
(2R)-3,3,3-trifluoro-2-(5-methoxy-1H-indol-3-yl)propanoic acid
CID 98042413
(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethanamine
CID 42553559
2-amino-4-[4,4,4-trifluoro-3-(1H-indol-3-yl)butyl]sulfanylbutanoic acid
CID 170770656
2-(1H-indol-3-yl)-2-(methylamino)acetic acid
CID 82469928
2-(1H-indol-3-yl)butanedioic acid
CID 588708
2-(1H-indol-3-yl)-3-methylbutanedioic acid
CID 57149405
2-(1H-indol-3-yl)-4-methylpentanoic acid
CID 83644825
3,3,3-trifluoro-2-(2-hydroxyphenyl)propanoic acid
CID 84787274
diethyl 2-[(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]propanedioate
CID 40525406
(3R)-3-(1H-indol-3-yl)-2-oxobutanoic acid
CID 118796912
(4S)-1-(benzenesulfonyl)-5,5,5-trifluoro-4-(1H-indol-3-yl)pentan-2-one
CID 11211598

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3,3-trifluoro-2-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-3,3,3-trifluoro-2-(1H-indol-3-yl)propanoic acid (CID 2324682) is (2S)-3,3,3-trifluoro-2-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-3,3,3-trifluoro-2-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-3,3,3-trifluoro-2-(1H-indol-3-yl)propanoic acid is O=C(O)[C@H](c1c[nH]c2ccccc12)C(F)(F)F.
What is the InChIKey of (2S)-3,3,3-trifluoro-2-(1H-indol-3-yl)propanoic acid?
The InChIKey is GFOVJSGKTMFCRY-VIFPVBQESA-N. The full InChI is InChI=1S/C11H8F3NO2/c12-11(13,14)9(10(16)17)7-5-15-8-4-2-1-3-6(7)8/h1-5,9,15H,(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-3,3,3-trifluoro-2-(1H-indol-3-yl)propanoic acid?
(2S)-3,3,3-trifluoro-2-(1H-indol-3-yl)propanoic acid has a molecular weight of 243.18 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3,3-trifluoro-2-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 2324682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).