1-(2,3-dihydroindol-1-yl)-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C22H21N5OS — CID 1254192

IUPAC1-(2,3-dihydroindol-1-yl)-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1c[nH]c2ccccc12
InChIInChI=1S/C22H21N5OS/c1-2-26-21(17-13-23-18-9-5-4-8-16(17)18)24-25-22(26)29-14-20(28)27-12-11-15-7-3-6-10-19(15)27/h3-10,13,23H,2,11-12,14H2,1H3
InChIKeyUUWUVZMPUMHAQP-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.13
Rot. Bonds5

About 1-(2,3-dihydroindol-1-yl)-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2,3-dihydroindol-1-yl)-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 1254192) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID1254192
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1c[nH]c2ccccc12
InChIInChI=1S/C22H21N5OS/c1-2-26-21(17-13-23-18-9-5-4-8-16(17)18)24-25-22(26)29-14-20(28)27-12-11-15-7-3-6-10-19(15)27/h3-10,13,23H,2,11-12,14H2,1H3
InChIKeyUUWUVZMPUMHAQP-UHFFFAOYSA-N
XLogP4.13
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 1254192) is 1-(2,3-dihydroindol-1-yl)-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1c[nH]c2ccccc12.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is UUWUVZMPUMHAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS/c1-2-26-21(17-13-23-18-9-5-4-8-16(17)18)24-25-22(26)29-14-20(28)27-12-11-15-7-3-6-10-19(15)27/h3-10,13,23H,2,11-12,14H2,1H3.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,3-dihydroindol-1-yl)-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 403.51 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 1254192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).