3-(1H-indol-3-yl)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid

C18H18F3N3O4 — CID 119201465

IUPAC3-(1H-indol-3-yl)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid
SMILESO=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)C1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C18H18F3N3O4/c19-18(20,21)9-24-8-11(6-15(24)25)16(26)23-14(17(27)28)5-10-7-22-13-4-2-1-3-12(10)13/h1-4,7,11,14,22H,5-6,8-9H2,(H,23,26)(H,27,28)
InChIKeyKWQHNPQWRGECPP-UHFFFAOYSA-N
MW397.35 g/mol
LogP1.69
Rot. Bonds6

About 3-(1H-indol-3-yl)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid

3-(1H-indol-3-yl)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid (PubChem CID 119201465) has the molecular formula C18H18F3N3O4 and a molecular weight of 397.35 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid
PubChem CID119201465
Molecular FormulaC18H18F3N3O4
Molecular Weight397.35 g/mol
Exact Mass397.12
IUPAC Name3-(1H-indol-3-yl)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid
SMILESO=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)C1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C18H18F3N3O4/c19-18(20,21)9-24-8-11(6-15(24)25)16(26)23-14(17(27)28)5-10-7-22-13-4-2-1-3-12(10)13/h1-4,7,11,14,22H,5-6,8-9H2,(H,23,26)(H,27,28)
InChIKeyKWQHNPQWRGECPP-UHFFFAOYSA-N
XLogP1.69
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 120519001
3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]propanoic acid
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(2R)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]pentanoic acid
CID 107562754
3-(1H-indol-3-yl)-2-(3,3,3-trifluoropropanoylamino)propanoic acid
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3-(1H-indol-3-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoic acid;hydrate
CID 70535842
2-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
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methyl (2R)-2-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
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methyl 2-[[1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 56726582
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
3-(1H-indol-3-yl)-2-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid
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methyl (2S)-3-(1H-indol-3-yl)-2-[[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate
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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(1H-indol-3-yl)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid (CID 119201465) is 3-(1H-indol-3-yl)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(1H-indol-3-yl)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(1H-indol-3-yl)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid is O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)C1CC(=O)N(CC(F)(F)F)C1.
What is the InChIKey of 3-(1H-indol-3-yl)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid?
The InChIKey is KWQHNPQWRGECPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O4/c19-18(20,21)9-24-8-11(6-15(24)25)16(26)23-14(17(27)28)5-10-7-22-13-4-2-1-3-12(10)13/h1-4,7,11,14,22H,5-6,8-9H2,(H,23,26)(H,27,28).
What are the key properties of 3-(1H-indol-3-yl)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid?
3-(1H-indol-3-yl)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid has a molecular weight of 397.35 g/mol, XLogP of 1.69, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 119201465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).