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

C15H18F3N3O2 — CID 54268557

IUPAC(2S)-1-[(2S)-2-aminobutanoyl]-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide
SMILESCC[C@H](N)C(=O)N1c2ccccc2C[C@H]1C(=O)NCC(F)(F)F
InChIInChI=1S/C15H18F3N3O2/c1-2-10(19)14(23)21-11-6-4-3-5-9(11)7-12(21)13(22)20-8-15(16,17)18/h3-6,10,12H,2,7-8,19H2,1H3,(H,20,22)/t10-,12-/m0/s1
InChIKeyRIMXROGBRZAUFL-JQWIXIFHSA-N
MW329.32 g/mol
LogP1.36
Rot. Bonds4

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

(2S)-1-[(2S)-2-aminobutanoyl]-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide (PubChem CID 54268557) has the molecular formula C15H18F3N3O2 and a molecular weight of 329.32 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-aminobutanoyl]-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-aminobutanoyl]-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide
PubChem CID54268557
Molecular FormulaC15H18F3N3O2
Molecular Weight329.32 g/mol
Exact Mass329.14
IUPAC Name(2S)-1-[(2S)-2-aminobutanoyl]-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide
SMILESCC[C@H](N)C(=O)N1c2ccccc2C[C@H]1C(=O)NCC(F)(F)F
InChIInChI=1S/C15H18F3N3O2/c1-2-10(19)14(23)21-11-6-4-3-5-9(11)7-12(21)13(22)20-8-15(16,17)18/h3-6,10,12H,2,7-8,19H2,1H3,(H,20,22)/t10-,12-/m0/s1
InChIKeyRIMXROGBRZAUFL-JQWIXIFHSA-N
XLogP1.36
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[(2S)-2-aminobutanoyl]-4,5-dichloro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide
CID 20716527
1-[(2S)-2-aminobutanoyl]-4,5-dimethoxy-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide
CID 139930447
1-(2-aminopentanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 78967654
(2S)-1-[(2R)-2-aminopentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 103870802
N-(3-methylbutyl)-1-propanoyl-2,3-dihydroindole-2-carboxamide
CID 20954495
tert-butyl N-[(2S)-1-oxo-1-[5-phenylmethoxy-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]butan-2-yl]carbamate
CID 131723066
(2S)-1-[2-(2,2,2-trifluoroethylamino)acetyl]-2,3-dihydroindole-2-carboxylic acid
CID 79264391
1-[(2S)-2-aminopropanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 78967658
(2S)-1-(2-aminopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 61160187
tert-butyl N-[(2S)-1-[(2R)-4-methyl-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate
CID 57261775
(2S)-1-acetyl-N-[(4-ethylphenyl)methyl]-2,3-dihydroindole-2-carboxamide
CID 92710280
1-benzoyl-N-[(4-ethylphenyl)methyl]-2,3-dihydroindole-2-carboxamide
CID 20954736

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-aminobutanoyl]-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-aminobutanoyl]-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide (CID 54268557) is (2S)-1-[(2S)-2-aminobutanoyl]-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-aminobutanoyl]-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-aminobutanoyl]-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide is CC[C@H](N)C(=O)N1c2ccccc2C[C@H]1C(=O)NCC(F)(F)F.
What is the InChIKey of (2S)-1-[(2S)-2-aminobutanoyl]-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide?
The InChIKey is RIMXROGBRZAUFL-JQWIXIFHSA-N. The full InChI is InChI=1S/C15H18F3N3O2/c1-2-10(19)14(23)21-11-6-4-3-5-9(11)7-12(21)13(22)20-8-15(16,17)18/h3-6,10,12H,2,7-8,19H2,1H3,(H,20,22)/t10-,12-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-aminobutanoyl]-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide?
(2S)-1-[(2S)-2-aminobutanoyl]-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide has a molecular weight of 329.32 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-aminobutanoyl]-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide is sourced from PubChem (CID 54268557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).