(2R)-1-[(2S)-2-aminobutanoyl]-4-fluoro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide

C15H17F4N3O2 — CID 57180216

IUPAC(2R)-1-[(2S)-2-aminobutanoyl]-4-fluoro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide
SMILESCC[C@H](N)C(=O)N1c2cccc(F)c2C[C@@H]1C(=O)NCC(F)(F)F
InChIInChI=1S/C15H17F4N3O2/c1-2-10(20)14(24)22-11-5-3-4-9(16)8(11)6-12(22)13(23)21-7-15(17,18)19/h3-5,10,12H,2,6-7,20H2,1H3,(H,21,23)/t10-,12+/m0/s1
InChIKeyGNYDXSHWPPTVEX-CMPLNLGQSA-N
MW347.31 g/mol
LogP1.50
Rot. Bonds4

About (2R)-1-[(2S)-2-aminobutanoyl]-4-fluoro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide

(2R)-1-[(2S)-2-aminobutanoyl]-4-fluoro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide (PubChem CID 57180216) has the molecular formula C15H17F4N3O2 and a molecular weight of 347.31 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-aminobutanoyl]-4-fluoro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-aminobutanoyl]-4-fluoro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide
PubChem CID57180216
Molecular FormulaC15H17F4N3O2
Molecular Weight347.31 g/mol
Exact Mass347.13
IUPAC Name(2R)-1-[(2S)-2-aminobutanoyl]-4-fluoro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide
SMILESCC[C@H](N)C(=O)N1c2cccc(F)c2C[C@@H]1C(=O)NCC(F)(F)F
InChIInChI=1S/C15H17F4N3O2/c1-2-10(20)14(24)22-11-5-3-4-9(16)8(11)6-12(22)13(23)21-7-15(17,18)19/h3-5,10,12H,2,6-7,20H2,1H3,(H,21,23)/t10-,12+/m0/s1
InChIKeyGNYDXSHWPPTVEX-CMPLNLGQSA-N
XLogP1.50
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.31
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-aminobutanoyl]-4-fluoro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide?
The IUPAC name of (2R)-1-[(2S)-2-aminobutanoyl]-4-fluoro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide (CID 57180216) is (2R)-1-[(2S)-2-aminobutanoyl]-4-fluoro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide.
What is the SMILES notation for (2R)-1-[(2S)-2-aminobutanoyl]-4-fluoro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide?
The canonical SMILES for (2R)-1-[(2S)-2-aminobutanoyl]-4-fluoro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide is CC[C@H](N)C(=O)N1c2cccc(F)c2C[C@@H]1C(=O)NCC(F)(F)F.
What is the InChIKey of (2R)-1-[(2S)-2-aminobutanoyl]-4-fluoro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide?
The InChIKey is GNYDXSHWPPTVEX-CMPLNLGQSA-N. The full InChI is InChI=1S/C15H17F4N3O2/c1-2-10(20)14(24)22-11-5-3-4-9(16)8(11)6-12(22)13(23)21-7-15(17,18)19/h3-5,10,12H,2,6-7,20H2,1H3,(H,21,23)/t10-,12+/m0/s1.
What are the key properties of (2R)-1-[(2S)-2-aminobutanoyl]-4-fluoro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide?
(2R)-1-[(2S)-2-aminobutanoyl]-4-fluoro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide has a molecular weight of 347.31 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 (2R)-1-[(2S)-2-aminobutanoyl]-4-fluoro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide is sourced from PubChem (CID 57180216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).