3-[[1-methyl-5-(trifluoromethyl)indole-2-carbonyl]-propan-2-ylamino]propanoic acid

C17H19F3N2O3 — CID 119207682

IUPAC3-[[1-methyl-5-(trifluoromethyl)indole-2-carbonyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)c1cc2cc(C(F)(F)F)ccc2n1C
InChIInChI=1S/C17H19F3N2O3/c1-10(2)22(7-6-15(23)24)16(25)14-9-11-8-12(17(18,19)20)4-5-13(11)21(14)3/h4-5,8-10H,6-7H2,1-3H3,(H,23,24)
InChIKeyZJAFXZTZIDEISY-UHFFFAOYSA-N
MW356.34 g/mol
LogP3.52
Rot. Bonds5

About 3-[[1-methyl-5-(trifluoromethyl)indole-2-carbonyl]-propan-2-ylamino]propanoic acid

3-[[1-methyl-5-(trifluoromethyl)indole-2-carbonyl]-propan-2-ylamino]propanoic acid (PubChem CID 119207682) has the molecular formula C17H19F3N2O3 and a molecular weight of 356.34 g/mol. Its IUPAC name is 3-[[1-methyl-5-(trifluoromethyl)indole-2-carbonyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-methyl-5-(trifluoromethyl)indole-2-carbonyl]-propan-2-ylamino]propanoic acid
PubChem CID119207682
Molecular FormulaC17H19F3N2O3
Molecular Weight356.34 g/mol
Exact Mass356.13
IUPAC Name3-[[1-methyl-5-(trifluoromethyl)indole-2-carbonyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)c1cc2cc(C(F)(F)F)ccc2n1C
InChIInChI=1S/C17H19F3N2O3/c1-10(2)22(7-6-15(23)24)16(25)14-9-11-8-12(17(18,19)20)4-5-13(11)21(14)3/h4-5,8-10H,6-7H2,1-3H3,(H,23,24)
InChIKeyZJAFXZTZIDEISY-UHFFFAOYSA-N
XLogP3.52
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-methyl-5-(trifluoromethyl)indole-2-carbonyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[1-methyl-5-(trifluoromethyl)indole-2-carbonyl]-propan-2-ylamino]propanoic acid (CID 119207682) is 3-[[1-methyl-5-(trifluoromethyl)indole-2-carbonyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[1-methyl-5-(trifluoromethyl)indole-2-carbonyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[1-methyl-5-(trifluoromethyl)indole-2-carbonyl]-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)c1cc2cc(C(F)(F)F)ccc2n1C.
What is the InChIKey of 3-[[1-methyl-5-(trifluoromethyl)indole-2-carbonyl]-propan-2-ylamino]propanoic acid?
The InChIKey is ZJAFXZTZIDEISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O3/c1-10(2)22(7-6-15(23)24)16(25)14-9-11-8-12(17(18,19)20)4-5-13(11)21(14)3/h4-5,8-10H,6-7H2,1-3H3,(H,23,24).
What are the key properties of 3-[[1-methyl-5-(trifluoromethyl)indole-2-carbonyl]-propan-2-ylamino]propanoic acid?
3-[[1-methyl-5-(trifluoromethyl)indole-2-carbonyl]-propan-2-ylamino]propanoic acid has a molecular weight of 356.34 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-methyl-5-(trifluoromethyl)indole-2-carbonyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 119207682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).