2-acetamido-3-[5-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]propanoic acid

C15H13F3N4O3 — CID 71504884

IUPAC2-acetamido-3-[5-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]propanoic acid
SMILESCC(=O)NC(Cc1c[nH]c2ccc(C3(C(F)(F)F)N=N3)cc12)C(=O)O
InChIInChI=1S/C15H13F3N4O3/c1-7(23)20-12(13(24)25)4-8-6-19-11-3-2-9(5-10(8)11)14(21-22-14)15(16,17)18/h2-3,5-6,12,19H,4H2,1H3,(H,20,23)(H,24,25)
InChIKeyJMFFWDHEZDOLPB-UHFFFAOYSA-N
MW354.29 g/mol
LogP2.48
Rot. Bonds5

About 2-acetamido-3-[5-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]propanoic acid

2-acetamido-3-[5-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]propanoic acid (PubChem CID 71504884) has the molecular formula C15H13F3N4O3 and a molecular weight of 354.29 g/mol. Its IUPAC name is 2-acetamido-3-[5-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[5-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]propanoic acid
PubChem CID71504884
Molecular FormulaC15H13F3N4O3
Molecular Weight354.29 g/mol
Exact Mass354.09
IUPAC Name2-acetamido-3-[5-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]propanoic acid
SMILESCC(=O)NC(Cc1c[nH]c2ccc(C3(C(F)(F)F)N=N3)cc12)C(=O)O
InChIInChI=1S/C15H13F3N4O3/c1-7(23)20-12(13(24)25)4-8-6-19-11-3-2-9(5-10(8)11)14(21-22-14)15(16,17)18/h2-3,5-6,12,19H,4H2,1H3,(H,20,23)(H,24,25)
InChIKeyJMFFWDHEZDOLPB-UHFFFAOYSA-N
XLogP2.48
TPSA106.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-acetamido-3-[6-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]propanoate
CID 102197398
2-acetamido-3-[5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indol-3-yl]propanoic acid
CID 167891871
2-acetamido-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 2735234
(2S)-2-[[(2S)-2-acetamido-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 10216569
2-acetamido-3-(6-amino-1H-indol-3-yl)propanoic acid
CID 166609016
2-acetamido-3-(5-bromo-6-chloro-1H-indol-3-yl)propanoic acid
CID 166609238
2-acetamido-3-(6-methoxy-1H-indol-3-yl)propanoic acid
CID 22309405
2-hydrazinyl-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 11218575
3-(5-bromo-1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 119257947
3-(5-bromo-1H-indol-3-yl)-2-(butanoylamino)propanoic acid
CID 119257930
3-(1H-indol-3-yl)-2-(3,3,3-trifluoropropanoylamino)propanoic acid
CID 16771664
3-(5-bromo-1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoic acid
CID 119257952

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[5-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]propanoic acid?
The IUPAC name of 2-acetamido-3-[5-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]propanoic acid (CID 71504884) is 2-acetamido-3-[5-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[5-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[5-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]propanoic acid is CC(=O)NC(Cc1c[nH]c2ccc(C3(C(F)(F)F)N=N3)cc12)C(=O)O.
What is the InChIKey of 2-acetamido-3-[5-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]propanoic acid?
The InChIKey is JMFFWDHEZDOLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O3/c1-7(23)20-12(13(24)25)4-8-6-19-11-3-2-9(5-10(8)11)14(21-22-14)15(16,17)18/h2-3,5-6,12,19H,4H2,1H3,(H,20,23)(H,24,25).
What are the key properties of 2-acetamido-3-[5-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]propanoic acid?
2-acetamido-3-[5-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]propanoic acid has a molecular weight of 354.29 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[5-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 71504884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).