2-amino-2-[1-ethyl-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid

C14H15F3N2O2 — CID 115073063

IUPAC2-amino-2-[1-ethyl-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid
SMILESCCn1c(C)c(C(N)C(=O)O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C14H15F3N2O2/c1-3-19-7(2)11(12(18)13(20)21)9-5-4-8(6-10(9)19)14(15,16)17/h4-6,12H,3,18H2,1-2H3,(H,20,21)
InChIKeyJDZHEFBLADOXRM-UHFFFAOYSA-N
MW300.28 g/mol
LogP3.07
Rot. Bonds3

About 2-amino-2-[1-ethyl-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid

2-amino-2-[1-ethyl-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid (PubChem CID 115073063) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is 2-amino-2-[1-ethyl-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[1-ethyl-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid
PubChem CID115073063
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name2-amino-2-[1-ethyl-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid
SMILESCCn1c(C)c(C(N)C(=O)O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C14H15F3N2O2/c1-3-19-7(2)11(12(18)13(20)21)9-5-4-8(6-10(9)19)14(15,16)17/h4-6,12H,3,18H2,1-2H3,(H,20,21)
InChIKeyJDZHEFBLADOXRM-UHFFFAOYSA-N
XLogP3.07
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[1-ethyl-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid?
The IUPAC name of 2-amino-2-[1-ethyl-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid (CID 115073063) is 2-amino-2-[1-ethyl-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid.
What is the SMILES notation for 2-amino-2-[1-ethyl-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid?
The canonical SMILES for 2-amino-2-[1-ethyl-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid is CCn1c(C)c(C(N)C(=O)O)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 2-amino-2-[1-ethyl-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid?
The InChIKey is JDZHEFBLADOXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c1-3-19-7(2)11(12(18)13(20)21)9-5-4-8(6-10(9)19)14(15,16)17/h4-6,12H,3,18H2,1-2H3,(H,20,21).
What are the key properties of 2-amino-2-[1-ethyl-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid?
2-amino-2-[1-ethyl-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid has a molecular weight of 300.28 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[1-ethyl-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid is sourced from PubChem (CID 115073063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).