4-tert-butyl-N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide

C32H35N5O3S — CID 44912467

IUPAC4-tert-butyl-N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCCOc1ccc(-n2c(CNC(=O)c3ccc(C(C)(C)C)cc3)nnc2SCC(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C32H35N5O3S/c1-5-40-26-16-14-25(15-17-26)37-28(20-33-30(39)23-10-12-24(13-11-23)32(2,3)4)34-35-31(37)41-21-29(38)36-19-18-22-8-6-7-9-27(22)36/h6-17H,5,18-21H2,1-4H3,(H,33,39)
InChIKeyXRNOZXXZGHEXND-UHFFFAOYSA-N
MW569.73 g/mol
LogP5.57
Rot. Bonds9

About 4-tert-butyl-N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide

4-tert-butyl-N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 44912467) has the molecular formula C32H35N5O3S and a molecular weight of 569.73 g/mol. Its IUPAC name is 4-tert-butyl-N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID44912467
Molecular FormulaC32H35N5O3S
Molecular Weight569.73 g/mol
Exact Mass569.25
IUPAC Name4-tert-butyl-N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCCOc1ccc(-n2c(CNC(=O)c3ccc(C(C)(C)C)cc3)nnc2SCC(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C32H35N5O3S/c1-5-40-26-16-14-25(15-17-26)37-28(20-33-30(39)23-10-12-24(13-11-23)32(2,3)4)34-35-31(37)41-21-29(38)36-19-18-22-8-6-7-9-27(22)36/h6-17H,5,18-21H2,1-4H3,(H,33,39)
InChIKeyXRNOZXXZGHEXND-UHFFFAOYSA-N
XLogP5.57
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.73
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide
CID 3443665
4-(diethylsulfamoyl)-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 43948346
4-tert-butyl-N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912058
N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide
CID 44912884
N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
CID 44911462
2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 2448118
4-tert-butyl-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912081
N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(2-ethyl-6-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44911982
N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
CID 44911531
N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 40826829
N-[[4-(4-bromophenyl)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 4231683
N-[[4-(3,4-dichlorophenyl)-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910705

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide (CID 44912467) is 4-tert-butyl-N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide is CCOc1ccc(-n2c(CNC(=O)c3ccc(C(C)(C)C)cc3)nnc2SCC(=O)N2CCc3ccccc32)cc1.
What is the InChIKey of 4-tert-butyl-N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is XRNOZXXZGHEXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O3S/c1-5-40-26-16-14-25(15-17-26)37-28(20-33-30(39)23-10-12-24(13-11-23)32(2,3)4)34-35-31(37)41-21-29(38)36-19-18-22-8-6-7-9-27(22)36/h6-17H,5,18-21H2,1-4H3,(H,33,39).
What are the key properties of 4-tert-butyl-N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
4-tert-butyl-N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 569.73 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 44912467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).