1-(2,3-dihydroindol-1-yl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C24H28N4O2S — CID 6500203

IUPAC1-(2,3-dihydroindol-1-yl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccc(OCc2nnc(SCC(=O)N3CCc4ccccc43)n2C(C)C)c(C)c1
InChIInChI=1S/C24H28N4O2S/c1-16(2)28-22(14-30-21-10-9-17(3)13-18(21)4)25-26-24(28)31-15-23(29)27-12-11-19-7-5-6-8-20(19)27/h5-10,13,16H,11-12,14-15H2,1-4H3
InChIKeyBRIZPVRPHRKPER-UHFFFAOYSA-N
MW436.58 g/mol
LogP4.74
Rot. Bonds7

About 1-(2,3-dihydroindol-1-yl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2,3-dihydroindol-1-yl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 6500203) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID6500203
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccc(OCc2nnc(SCC(=O)N3CCc4ccccc43)n2C(C)C)c(C)c1
InChIInChI=1S/C24H28N4O2S/c1-16(2)28-22(14-30-21-10-9-17(3)13-18(21)4)25-26-24(28)31-15-23(29)27-12-11-19-7-5-6-8-20(19)27/h5-10,13,16H,11-12,14-15H2,1-4H3
InChIKeyBRIZPVRPHRKPER-UHFFFAOYSA-N
XLogP4.74
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(2,3-dihydroindol-1-yl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1071754
1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1154729
N-cyclohexyl-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500196
1-(2,3-dihydroindol-1-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 6495897
2-[[4-(3-chlorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 1373346
1-(2,3-dihydroindol-1-yl)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2394421
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1153201
N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 4114771
2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(azepan-1-yl)ethanone
CID 7630900
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
1-(2,3-dihydroindol-1-yl)-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1303385
N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-(4-methylphenyl)methanesulfonamide
CID 46270869

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 6500203) is 1-(2,3-dihydroindol-1-yl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1ccc(OCc2nnc(SCC(=O)N3CCc4ccccc43)n2C(C)C)c(C)c1.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is BRIZPVRPHRKPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-16(2)28-22(14-30-21-10-9-17(3)13-18(21)4)25-26-24(28)31-15-23(29)27-12-11-19-7-5-6-8-20(19)27/h5-10,13,16H,11-12,14-15H2,1-4H3.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,3-dihydroindol-1-yl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 436.58 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 6500203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).