2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone

C28H28N4O2S — CID 2502207

IUPAC2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
SMILESCCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N2c3ccccc3C[C@H]2C)cc1
InChIInChI=1S/C28H28N4O2S/c1-3-34-24-15-13-23(14-16-24)32-26(18-21-9-5-4-6-10-21)29-30-28(32)35-19-27(33)31-20(2)17-22-11-7-8-12-25(22)31/h4-16,20H,3,17-19H2,1-2H3/t20-/m1/s1
InChIKeyIIJACDGAVMORDO-HXUWFJFHSA-N
MW484.63 g/mol
LogP5.33
Rot. Bonds8

About 2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone

2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone (PubChem CID 2502207) has the molecular formula C28H28N4O2S and a molecular weight of 484.63 g/mol. Its IUPAC name is 2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
PubChem CID2502207
Molecular FormulaC28H28N4O2S
Molecular Weight484.63 g/mol
Exact Mass484.19
IUPAC Name2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
SMILESCCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N2c3ccccc3C[C@H]2C)cc1
InChIInChI=1S/C28H28N4O2S/c1-3-34-24-15-13-23(14-16-24)32-26(18-21-9-5-4-6-10-21)29-30-28(32)35-19-27(33)31-20(2)17-22-11-7-8-12-25(22)31/h4-16,20H,3,17-19H2,1-2H3/t20-/m1/s1
InChIKeyIIJACDGAVMORDO-HXUWFJFHSA-N
XLogP5.33
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.63
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 2448118
2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 2082812
2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 43008117
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3181995
2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 4859045
2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentylacetamide
CID 41298450
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 1452283
2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 1071740
2-[[5-benzyl-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 126113249
2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 25423779
2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 3138822
2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 5003641

Frequently Asked Questions

What is the IUPAC name of 2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone (CID 2502207) is 2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone is CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N2c3ccccc3C[C@H]2C)cc1.
What is the InChIKey of 2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is IIJACDGAVMORDO-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H28N4O2S/c1-3-34-24-15-13-23(14-16-24)32-26(18-21-9-5-4-6-10-21)29-30-28(32)35-19-27(33)31-20(2)17-22-11-7-8-12-25(22)31/h4-16,20H,3,17-19H2,1-2H3/t20-/m1/s1.
What are the key properties of 2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone?
2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 484.63 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 2502207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).