2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid

C13H13F3N2O3 — CID 79262217

IUPAC2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)[C@@H]1Cc2ccccc2N1
InChIInChI=1S/C13H13F3N2O3/c14-13(15,16)7-18(6-11(19)20)12(21)10-5-8-3-1-2-4-9(8)17-10/h1-4,10,17H,5-7H2,(H,19,20)/t10-/m0/s1
InChIKeyDVIZYHBGKRLUJT-JTQLQIEISA-N
MW302.25 g/mol
LogP1.50
Rot. Bonds4

About 2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid

2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79262217) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is 2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79262217
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC Name2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)[C@@H]1Cc2ccccc2N1
InChIInChI=1S/C13H13F3N2O3/c14-13(15,16)7-18(6-11(19)20)12(21)10-5-8-3-1-2-4-9(8)17-10/h1-4,10,17H,5-7H2,(H,19,20)/t10-/m0/s1
InChIKeyDVIZYHBGKRLUJT-JTQLQIEISA-N
XLogP1.50
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79262217) is 2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)C(=O)[C@@H]1Cc2ccccc2N1.
What is the InChIKey of 2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is DVIZYHBGKRLUJT-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13F3N2O3/c14-13(15,16)7-18(6-11(19)20)12(21)10-5-8-3-1-2-4-9(8)17-10/h1-4,10,17H,5-7H2,(H,19,20)/t10-/m0/s1.
What are the key properties of 2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 302.25 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79262217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).