1-[(2S)-2-aminobutanoyl]-4,5-dimethoxy-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide

C17H22F3N3O4 — CID 139930447

IUPAC1-[(2S)-2-aminobutanoyl]-4,5-dimethoxy-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide
SMILESCC[C@H](N)C(=O)N1c2ccc(OC)c(OC)c2CC1C(=O)NCC(F)(F)F
InChIInChI=1S/C17H22F3N3O4/c1-4-10(21)16(25)23-11-5-6-13(26-2)14(27-3)9(11)7-12(23)15(24)22-8-17(18,19)20/h5-6,10,12H,4,7-8,21H2,1-3H3,(H,22,24)/t10-,12?/m0/s1
InChIKeySPLJJOVJCUZSLO-NUHJPDEHSA-N
MW389.37 g/mol
LogP1.38
Rot. Bonds6

About 1-[(2S)-2-aminobutanoyl]-4,5-dimethoxy-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide

1-[(2S)-2-aminobutanoyl]-4,5-dimethoxy-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide (PubChem CID 139930447) has the molecular formula C17H22F3N3O4 and a molecular weight of 389.37 g/mol. Its IUPAC name is 1-[(2S)-2-aminobutanoyl]-4,5-dimethoxy-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-aminobutanoyl]-4,5-dimethoxy-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide
PubChem CID139930447
Molecular FormulaC17H22F3N3O4
Molecular Weight389.37 g/mol
Exact Mass389.16
IUPAC Name1-[(2S)-2-aminobutanoyl]-4,5-dimethoxy-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide
SMILESCC[C@H](N)C(=O)N1c2ccc(OC)c(OC)c2CC1C(=O)NCC(F)(F)F
InChIInChI=1S/C17H22F3N3O4/c1-4-10(21)16(25)23-11-5-6-13(26-2)14(27-3)9(11)7-12(23)15(24)22-8-17(18,19)20/h5-6,10,12H,4,7-8,21H2,1-3H3,(H,22,24)/t10-,12?/m0/s1
InChIKeySPLJJOVJCUZSLO-NUHJPDEHSA-N
XLogP1.38
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-2-aminobutanoyl]-4,5-dimethoxy-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[(2S)-2-aminobutanoyl]-4,5-dichloro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide
CID 20716527
(2S)-1-[(2S)-2-aminobutanoyl]-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide
CID 54268557
1-[(2S)-2-aminobutanoyl]-4-methoxy-2,3-dihydroindole-2-carboxylic acid
CID 69490051
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
1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 55600548
1-(3,5-dimethoxy-4-methylbenzoyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 55669558
3,4-dimethoxy-5-[(E)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 18105718
4-ethoxy-3-methoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 78786050
1-[3-(2-methoxyphenyl)prop-2-enoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 55670614
tert-butyl N-[2-[(2R)-5-chloro-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]carbamate
CID 57261215
1-N-(2,3-dimethoxyphenyl)-2-N-ethyl-2,3-dihydroindole-1,2-dicarboxamide
CID 18588077
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-bromo-4-methoxybenzoate
CID 8876068

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-aminobutanoyl]-4,5-dimethoxy-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide?
The IUPAC name of 1-[(2S)-2-aminobutanoyl]-4,5-dimethoxy-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide (CID 139930447) is 1-[(2S)-2-aminobutanoyl]-4,5-dimethoxy-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide.
What is the SMILES notation for 1-[(2S)-2-aminobutanoyl]-4,5-dimethoxy-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide?
The canonical SMILES for 1-[(2S)-2-aminobutanoyl]-4,5-dimethoxy-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide is CC[C@H](N)C(=O)N1c2ccc(OC)c(OC)c2CC1C(=O)NCC(F)(F)F.
What is the InChIKey of 1-[(2S)-2-aminobutanoyl]-4,5-dimethoxy-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide?
The InChIKey is SPLJJOVJCUZSLO-NUHJPDEHSA-N. The full InChI is InChI=1S/C17H22F3N3O4/c1-4-10(21)16(25)23-11-5-6-13(26-2)14(27-3)9(11)7-12(23)15(24)22-8-17(18,19)20/h5-6,10,12H,4,7-8,21H2,1-3H3,(H,22,24)/t10-,12?/m0/s1.
What are the key properties of 1-[(2S)-2-aminobutanoyl]-4,5-dimethoxy-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide?
1-[(2S)-2-aminobutanoyl]-4,5-dimethoxy-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide has a molecular weight of 389.37 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-aminobutanoyl]-4,5-dimethoxy-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide is sourced from PubChem (CID 139930447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).