1-(2,3-dimethylindol-1-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C20H20N4O2S — CID 651534

IUPAC1-(2,3-dimethylindol-1-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCn1c(SCC(=O)n2c(C)c(C)c3ccccc32)nnc1-c1ccco1
InChIInChI=1S/C20H20N4O2S/c1-4-23-19(17-10-7-11-26-17)21-22-20(23)27-12-18(25)24-14(3)13(2)15-8-5-6-9-16(15)24/h5-11H,4,12H2,1-3H3
InChIKeyVZVJKBVCESNBSY-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.56
Rot. Bonds5

About 1-(2,3-dimethylindol-1-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2,3-dimethylindol-1-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 651534) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-(2,3-dimethylindol-1-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dimethylindol-1-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID651534
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name1-(2,3-dimethylindol-1-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCn1c(SCC(=O)n2c(C)c(C)c3ccccc32)nnc1-c1ccco1
InChIInChI=1S/C20H20N4O2S/c1-4-23-19(17-10-7-11-26-17)21-22-20(23)27-12-18(25)24-14(3)13(2)15-8-5-6-9-16(15)24/h5-11H,4,12H2,1-3H3
InChIKeyVZVJKBVCESNBSY-UHFFFAOYSA-N
XLogP4.56
TPSA65.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylindol-1-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dimethylindol-1-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 651534) is 1-(2,3-dimethylindol-1-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dimethylindol-1-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dimethylindol-1-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCn1c(SCC(=O)n2c(C)c(C)c3ccccc32)nnc1-c1ccco1.
What is the InChIKey of 1-(2,3-dimethylindol-1-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is VZVJKBVCESNBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-4-23-19(17-10-7-11-26-17)21-22-20(23)27-12-18(25)24-14(3)13(2)15-8-5-6-9-16(15)24/h5-11H,4,12H2,1-3H3.
What are the key properties of 1-(2,3-dimethylindol-1-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,3-dimethylindol-1-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 380.47 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylindol-1-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 651534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).