(2R)-1-[(2S)-2-aminobutanoyl]-5-(trifluoromethoxy)-2,3-dihydroindole-2-carboxylic acid

C14H15F3N2O4 — CID 20716521

IUPAC(2R)-1-[(2S)-2-aminobutanoyl]-5-(trifluoromethoxy)-2,3-dihydroindole-2-carboxylic acid
SMILESCC[C@H](N)C(=O)N1c2ccc(OC(F)(F)F)cc2C[C@@H]1C(=O)O
InChIInChI=1S/C14H15F3N2O4/c1-2-9(18)12(20)19-10-4-3-8(23-14(15,16)17)5-7(10)6-11(19)13(21)22/h3-5,9,11H,2,6,18H2,1H3,(H,21,22)/t9-,11+/m0/s1
InChIKeyINGFHMVKCLEYKB-GXSJLCMTSA-N
MW332.28 g/mol
LogP1.66
Rot. Bonds4

About (2R)-1-[(2S)-2-aminobutanoyl]-5-(trifluoromethoxy)-2,3-dihydroindole-2-carboxylic acid

(2R)-1-[(2S)-2-aminobutanoyl]-5-(trifluoromethoxy)-2,3-dihydroindole-2-carboxylic acid (PubChem CID 20716521) has the molecular formula C14H15F3N2O4 and a molecular weight of 332.28 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-aminobutanoyl]-5-(trifluoromethoxy)-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-aminobutanoyl]-5-(trifluoromethoxy)-2,3-dihydroindole-2-carboxylic acid
PubChem CID20716521
Molecular FormulaC14H15F3N2O4
Molecular Weight332.28 g/mol
Exact Mass332.10
IUPAC Name(2R)-1-[(2S)-2-aminobutanoyl]-5-(trifluoromethoxy)-2,3-dihydroindole-2-carboxylic acid
SMILESCC[C@H](N)C(=O)N1c2ccc(OC(F)(F)F)cc2C[C@@H]1C(=O)O
InChIInChI=1S/C14H15F3N2O4/c1-2-9(18)12(20)19-10-4-3-8(23-14(15,16)17)5-7(10)6-11(19)13(21)22/h3-5,9,11H,2,6,18H2,1H3,(H,21,22)/t9-,11+/m0/s1
InChIKeyINGFHMVKCLEYKB-GXSJLCMTSA-N
XLogP1.66
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-aminobutanoyl]-5-(trifluoromethoxy)-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of (2R)-1-[(2S)-2-aminobutanoyl]-5-(trifluoromethoxy)-2,3-dihydroindole-2-carboxylic acid (CID 20716521) is (2R)-1-[(2S)-2-aminobutanoyl]-5-(trifluoromethoxy)-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2S)-2-aminobutanoyl]-5-(trifluoromethoxy)-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(2S)-2-aminobutanoyl]-5-(trifluoromethoxy)-2,3-dihydroindole-2-carboxylic acid is CC[C@H](N)C(=O)N1c2ccc(OC(F)(F)F)cc2C[C@@H]1C(=O)O.
What is the InChIKey of (2R)-1-[(2S)-2-aminobutanoyl]-5-(trifluoromethoxy)-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is INGFHMVKCLEYKB-GXSJLCMTSA-N. The full InChI is InChI=1S/C14H15F3N2O4/c1-2-9(18)12(20)19-10-4-3-8(23-14(15,16)17)5-7(10)6-11(19)13(21)22/h3-5,9,11H,2,6,18H2,1H3,(H,21,22)/t9-,11+/m0/s1.
What are the key properties of (2R)-1-[(2S)-2-aminobutanoyl]-5-(trifluoromethoxy)-2,3-dihydroindole-2-carboxylic acid?
(2R)-1-[(2S)-2-aminobutanoyl]-5-(trifluoromethoxy)-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 332.28 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-aminobutanoyl]-5-(trifluoromethoxy)-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 20716521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).