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

C30H31N5O3S — CID 44911982

IUPACN-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(2-ethyl-6-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
SMILESCCc1cccc(C)c1-n1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)N1CCc2ccccc21
InChIInChI=1S/C30H31N5O3S/c1-4-21-10-7-8-20(2)28(21)35-26(18-31-29(37)23-12-14-24(38-3)15-13-23)32-33-30(35)39-19-27(36)34-17-16-22-9-5-6-11-25(22)34/h5-15H,4,16-19H2,1-3H3,(H,31,37)
InChIKeyQRJGVACBJQDYTQ-UHFFFAOYSA-N
MW541.68 g/mol
LogP4.76
Rot. Bonds9

About 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

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 (PubChem CID 44911982) has the molecular formula C30H31N5O3S and a molecular weight of 541.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(2-ethyl-6-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
PubChem CID44911982
Molecular FormulaC30H31N5O3S
Molecular Weight541.68 g/mol
Exact Mass541.21
IUPAC NameN-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(2-ethyl-6-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
SMILESCCc1cccc(C)c1-n1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)N1CCc2ccccc21
InChIInChI=1S/C30H31N5O3S/c1-4-21-10-7-8-20(2)28(21)35-26(18-31-29(37)23-12-14-24(38-3)15-13-23)32-33-30(35)39-19-27(36)34-17-16-22-9-5-6-11-25(22)34/h5-15H,4,16-19H2,1-3H3,(H,31,37)
InChIKeyQRJGVACBJQDYTQ-UHFFFAOYSA-N
XLogP4.76
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.68
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

N-[[4-cyclohexyl-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 5056955
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
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-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 40998992
4-(diethylsulfamoyl)-N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 43948319
N-[[4-butyl-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 3563735
N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
CID 44912823
N-[[4-benzyl-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 4275424
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-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
CID 44912743
N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
CID 44911203
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cccc(C)c1-n1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)N1CCc2ccccc21.
What is the InChIKey of 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?
The InChIKey is QRJGVACBJQDYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3S/c1-4-21-10-7-8-20(2)28(21)35-26(18-31-29(37)23-12-14-24(38-3)15-13-23)32-33-30(35)39-19-27(36)34-17-16-22-9-5-6-11-25(22)34/h5-15H,4,16-19H2,1-3H3,(H,31,37).
What are the key properties of 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?
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 has a molecular weight of 541.68 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44911982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).