2-amino-3-[4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid

C12H11F3N2O2 — CID 146451545

IUPAC2-amino-3-[4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid
SMILESNC(Cc1c[nH]c2cccc(C(F)(F)F)c12)C(=O)O
InChIInChI=1S/C12H11F3N2O2/c13-12(14,15)7-2-1-3-9-10(7)6(5-17-9)4-8(16)11(18)19/h1-3,5,8,17H,4,16H2,(H,18,19)
InChIKeyKMMZYVXGJKPYAX-UHFFFAOYSA-N
MW272.23 g/mol
LogP2.14
Rot. Bonds3

About 2-amino-3-[4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid

2-amino-3-[4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid (PubChem CID 146451545) has the molecular formula C12H11F3N2O2 and a molecular weight of 272.23 g/mol. Its IUPAC name is 2-amino-3-[4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid
PubChem CID146451545
Molecular FormulaC12H11F3N2O2
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Name2-amino-3-[4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid
SMILESNC(Cc1c[nH]c2cccc(C(F)(F)F)c12)C(=O)O
InChIInChI=1S/C12H11F3N2O2/c13-12(14,15)7-2-1-3-9-10(7)6(5-17-9)4-8(16)11(18)19/h1-3,5,8,17H,4,16H2,(H,18,19)
InChIKeyKMMZYVXGJKPYAX-UHFFFAOYSA-N
XLogP2.14
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-3-(4-(18F)fluoro-1H-indol-3-yl)propanoic acid
CID 177451224
2-amino-3-(4-hydroxy-1H-indol-3-yl)propanoic acid
CID 589768
2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;ethane
CID 145142426
2-amino-3-(4-ethynyl-1H-indol-3-yl)propanoic acid
CID 122499648
2-amino-3-(4-amino-1H-indol-3-yl)propanoic acid;ethane
CID 145142447
(2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[4-(trifluoromethyl)-1H-indol-3-yl]propanoate
CID 146451593
(2S)-2-amino-3-(4-pyridin-4-yl-1H-indol-3-yl)propanoic acid
CID 122499510
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
CID 159424306
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535
CID 70188356
CID 70188356

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid?
The IUPAC name of 2-amino-3-[4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid (CID 146451545) is 2-amino-3-[4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid is NC(Cc1c[nH]c2cccc(C(F)(F)F)c12)C(=O)O.
What is the InChIKey of 2-amino-3-[4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid?
The InChIKey is KMMZYVXGJKPYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2/c13-12(14,15)7-2-1-3-9-10(7)6(5-17-9)4-8(16)11(18)19/h1-3,5,8,17H,4,16H2,(H,18,19).
What are the key properties of 2-amino-3-[4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid?
2-amino-3-[4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid has a molecular weight of 272.23 g/mol, XLogP of 2.14, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 146451545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).