tert-butyl N-[(2S)-1-[(2R)-4-methyl-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate

C21H28F3N3O4 — CID 57261775

IUPACtert-butyl N-[(2S)-1-[(2R)-4-methyl-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1c2cccc(C)c2C[C@@H]1C(=O)NCC(F)(F)F
InChIInChI=1S/C21H28F3N3O4/c1-6-14(26-19(30)31-20(3,4)5)18(29)27-15-9-7-8-12(2)13(15)10-16(27)17(28)25-11-21(22,23)24/h7-9,14,16H,6,10-11H2,1-5H3,(H,25,28)(H,26,30)/t14-,16+/m0/s1
InChIKeyFFUOGHDQXSLACF-GOEBONIOSA-N
MW443.47 g/mol
LogP3.23
Rot. Bonds5

About tert-butyl N-[(2S)-1-[(2R)-4-methyl-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2R)-4-methyl-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 57261775) has the molecular formula C21H28F3N3O4 and a molecular weight of 443.47 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2R)-4-methyl-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2R)-4-methyl-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID57261775
Molecular FormulaC21H28F3N3O4
Molecular Weight443.47 g/mol
Exact Mass443.20
IUPAC Nametert-butyl N-[(2S)-1-[(2R)-4-methyl-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1c2cccc(C)c2C[C@@H]1C(=O)NCC(F)(F)F
InChIInChI=1S/C21H28F3N3O4/c1-6-14(26-19(30)31-20(3,4)5)18(29)27-15-9-7-8-12(2)13(15)10-16(27)17(28)25-11-21(22,23)24/h7-9,14,16H,6,10-11H2,1-5H3,(H,25,28)(H,26,30)/t14-,16+/m0/s1
InChIKeyFFUOGHDQXSLACF-GOEBONIOSA-N
XLogP3.23
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(2S)-2-aminobutanoyl]-4,5-dichloro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide
CID 20716527
methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydrobenzo[f]indole-2-carboxylate
CID 69489898
1-[(2S)-2-aminobutanoyl]-4,5-dimethoxy-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide
CID 139930447
(2R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-phenylmethoxy-2,3-dihydroindole-2-carboxylic acid
CID 20716548
tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]butanoate
CID 118953337
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]butanoate
CID 118953340
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate
CID 51108543
tert-butyl N-[2-[(2R)-5-chloro-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]carbamate
CID 57261215
tert-butyl N-[1-[2-(1H-benzimidazol-2-yl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate
CID 58720123
oxalic acid;(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]-2,3-dihydroindole-2-carboxylic acid;2,2,2-trifluoroethanamine
CID 70303720
tert-butyl N-[(2S)-1-oxo-1-[(2S)-2-(5-propyl-1H-imidazol-2-yl)-2,3-dihydroindol-1-yl]butan-2-yl]carbamate
CID 10982532

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2R)-4-methyl-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of 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) is tert-butyl N-[(2S)-1-[(2R)-4-methyl-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2R)-4-methyl-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2R)-4-methyl-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate is CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1c2cccc(C)c2C[C@@H]1C(=O)NCC(F)(F)F.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2R)-4-methyl-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is FFUOGHDQXSLACF-GOEBONIOSA-N. The full InChI is InChI=1S/C21H28F3N3O4/c1-6-14(26-19(30)31-20(3,4)5)18(29)27-15-9-7-8-12(2)13(15)10-16(27)17(28)25-11-21(22,23)24/h7-9,14,16H,6,10-11H2,1-5H3,(H,25,28)(H,26,30)/t14-,16+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2R)-4-methyl-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2R)-4-methyl-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 443.47 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2R)-4-methyl-2-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 57261775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).