1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C27H22N4O3S — CID 2116333

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccccc1-n1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1-c1c[nH]c2ccccc12
InChIInChI=1S/C27H22N4O3S/c1-17-6-2-5-9-22(17)31-26(20-15-28-21-8-4-3-7-19(20)21)29-30-27(31)35-16-23(32)18-10-11-24-25(14-18)34-13-12-33-24/h2-11,14-15,28H,12-13,16H2,1H3
InChIKeyOUYLYCJCXFKXRI-UHFFFAOYSA-N
MW482.57 g/mol
LogP5.47
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2116333) has the molecular formula C27H22N4O3S and a molecular weight of 482.57 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID2116333
Molecular FormulaC27H22N4O3S
Molecular Weight482.57 g/mol
Exact Mass482.14
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccccc1-n1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1-c1c[nH]c2ccccc12
InChIInChI=1S/C27H22N4O3S/c1-17-6-2-5-9-22(17)31-26(20-15-28-21-8-4-3-7-19(20)21)29-30-27(31)35-16-23(32)18-10-11-24-25(14-18)34-13-12-33-24/h2-11,14-15,28H,12-13,16H2,1H3
InChIKeyOUYLYCJCXFKXRI-UHFFFAOYSA-N
XLogP5.47
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.57
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16534052
2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 137290150
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4188858
ethyl N-[2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 135833262
N-(cyclopropylmethyl)-2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 2429505
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(1H-indol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2122399
N-(2-ethylphenyl)-2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 136969236
2-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 172640667
1-(4-chlorophenyl)-2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4070932
1-(1H-indol-3-yl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16536255
3-[4-(2-methylphenyl)-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
CID 137258762
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 135957850

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2116333) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1ccccc1-n1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1-c1c[nH]c2ccccc12.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is OUYLYCJCXFKXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O3S/c1-17-6-2-5-9-22(17)31-26(20-15-28-21-8-4-3-7-19(20)21)29-30-27(31)35-16-23(32)18-10-11-24-25(14-18)34-13-12-33-24/h2-11,14-15,28H,12-13,16H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 482.57 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2116333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).