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

C14H13F3N2O3 — CID 16771664

IUPAC3-(1H-indol-3-yl)-2-(3,3,3-trifluoropropanoylamino)propanoic acid
SMILESO=C(CC(F)(F)F)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C14H13F3N2O3/c15-14(16,17)6-12(20)19-11(13(21)22)5-8-7-18-10-4-2-1-3-9(8)10/h1-4,7,11,18H,5-6H2,(H,19,20)(H,21,22)
InChIKeyAFVUISHQXSACOZ-UHFFFAOYSA-N
MW314.26 g/mol
LogP2.23
Rot. Bonds5

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

3-(1H-indol-3-yl)-2-(3,3,3-trifluoropropanoylamino)propanoic acid (PubChem CID 16771664) has the molecular formula C14H13F3N2O3 and a molecular weight of 314.26 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-2-(3,3,3-trifluoropropanoylamino)propanoic acid.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-2-(3,3,3-trifluoropropanoylamino)propanoic acid
PubChem CID16771664
Molecular FormulaC14H13F3N2O3
Molecular Weight314.26 g/mol
Exact Mass314.09
IUPAC Name3-(1H-indol-3-yl)-2-(3,3,3-trifluoropropanoylamino)propanoic acid
SMILESO=C(CC(F)(F)F)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C14H13F3N2O3/c15-14(16,17)6-12(20)19-11(13(21)22)5-8-7-18-10-4-2-1-3-9(8)10/h1-4,7,11,18H,5-6H2,(H,19,20)(H,21,22)
InChIKeyAFVUISHQXSACOZ-UHFFFAOYSA-N
XLogP2.23
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
3-(1H-indol-3-yl)-2-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid
CID 119201447
2-[[5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 16760931
(2S)-3-(1H-indol-3-yl)-2-[[2-(propanoylamino)acetyl]amino]propanoic acid
CID 110187482
2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 3296637
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
3-(1H-indol-3-yl)-2-[(2-phenoxyacetyl)amino]propanoic acid
CID 2787525
(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;2,2,2-trifluoroacetic acid
CID 169449556
(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 10321153
(2S)-2-amino-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 3038501
2-[[2-(2,6-dichlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19785881
(2S)-3-(1H-indol-3-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid
CID 59096141

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-2-(3,3,3-trifluoropropanoylamino)propanoic acid?
The IUPAC name of 3-(1H-indol-3-yl)-2-(3,3,3-trifluoropropanoylamino)propanoic acid (CID 16771664) is 3-(1H-indol-3-yl)-2-(3,3,3-trifluoropropanoylamino)propanoic acid.
What is the SMILES notation for 3-(1H-indol-3-yl)-2-(3,3,3-trifluoropropanoylamino)propanoic acid?
The canonical SMILES for 3-(1H-indol-3-yl)-2-(3,3,3-trifluoropropanoylamino)propanoic acid is O=C(CC(F)(F)F)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 3-(1H-indol-3-yl)-2-(3,3,3-trifluoropropanoylamino)propanoic acid?
The InChIKey is AFVUISHQXSACOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O3/c15-14(16,17)6-12(20)19-11(13(21)22)5-8-7-18-10-4-2-1-3-9(8)10/h1-4,7,11,18H,5-6H2,(H,19,20)(H,21,22).
What are the key properties of 3-(1H-indol-3-yl)-2-(3,3,3-trifluoropropanoylamino)propanoic acid?
3-(1H-indol-3-yl)-2-(3,3,3-trifluoropropanoylamino)propanoic acid has a molecular weight of 314.26 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-2-(3,3,3-trifluoropropanoylamino)propanoic acid is sourced from PubChem (CID 16771664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).