2-[[1H-indol-4-ylmethyl(methyl)amino]methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid

C16H17F3N2O4 — CID 166356632

IUPAC2-[[1H-indol-4-ylmethyl(methyl)amino]methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid
SMILESC=C(CN(C)Cc1cccc2[nH]ccc12)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C14H16N2O2.C2HF3O2/c1-10(14(17)18)8-16(2)9-11-4-3-5-13-12(11)6-7-15-13;3-2(4,5)1(6)7/h3-7,15H,1,8-9H2,2H3,(H,17,18);(H,6,7)
InChIKeyYCCYJSQMUUFCKW-UHFFFAOYSA-N
MW358.32 g/mol
LogP2.87
Rot. Bonds5

About 2-[[1H-indol-4-ylmethyl(methyl)amino]methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid

2-[[1H-indol-4-ylmethyl(methyl)amino]methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid (PubChem CID 166356632) has the molecular formula C16H17F3N2O4 and a molecular weight of 358.32 g/mol. Its IUPAC name is 2-[[1H-indol-4-ylmethyl(methyl)amino]methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[1H-indol-4-ylmethyl(methyl)amino]methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid
PubChem CID166356632
Molecular FormulaC16H17F3N2O4
Molecular Weight358.32 g/mol
Exact Mass358.11
IUPAC Name2-[[1H-indol-4-ylmethyl(methyl)amino]methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid
SMILESC=C(CN(C)Cc1cccc2[nH]ccc12)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C14H16N2O2.C2HF3O2/c1-10(14(17)18)8-16(2)9-11-4-3-5-13-12(11)6-7-15-13;3-2(4,5)1(6)7/h3-7,15H,1,8-9H2,2H3,(H,17,18);(H,6,7)
InChIKeyYCCYJSQMUUFCKW-UHFFFAOYSA-N
XLogP2.87
TPSA93.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1H-indol-4-ylmethyl(methyl)amino]methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[1H-indol-4-ylmethyl(methyl)amino]methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid (CID 166356632) is 2-[[1H-indol-4-ylmethyl(methyl)amino]methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[1H-indol-4-ylmethyl(methyl)amino]methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[1H-indol-4-ylmethyl(methyl)amino]methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid is C=C(CN(C)Cc1cccc2[nH]ccc12)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[1H-indol-4-ylmethyl(methyl)amino]methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is YCCYJSQMUUFCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2.C2HF3O2/c1-10(14(17)18)8-16(2)9-11-4-3-5-13-12(11)6-7-15-13;3-2(4,5)1(6)7/h3-7,15H,1,8-9H2,2H3,(H,17,18);(H,6,7).
What are the key properties of 2-[[1H-indol-4-ylmethyl(methyl)amino]methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid?
2-[[1H-indol-4-ylmethyl(methyl)amino]methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 358.32 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1H-indol-4-ylmethyl(methyl)amino]methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166356632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).