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

C28H25N5O2S — CID 4601780

IUPAC1-(2,3-dihydroindol-1-yl)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCOc1ccc(-n2c(SCC(=O)N3CCc4ccccc43)nnc2-c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C28H25N5O2S/c1-2-35-21-13-11-20(12-14-21)33-27(23-17-29-24-9-5-4-8-22(23)24)30-31-28(33)36-18-26(34)32-16-15-19-7-3-6-10-25(19)32/h3-14,17,29H,2,15-16,18H2,1H3
InChIKeyRZODWLFHOZGYSH-UHFFFAOYSA-N
MW495.61 g/mol
LogP5.50
Rot. Bonds7

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

1-(2,3-dihydroindol-1-yl)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 4601780) has the molecular formula C28H25N5O2S and a molecular weight of 495.61 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID4601780
Molecular FormulaC28H25N5O2S
Molecular Weight495.61 g/mol
Exact Mass495.17
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCOc1ccc(-n2c(SCC(=O)N3CCc4ccccc43)nnc2-c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C28H25N5O2S/c1-2-35-21-13-11-20(12-14-21)33-27(23-17-29-24-9-5-4-8-22(23)24)30-31-28(33)36-18-26(34)32-16-15-19-7-3-6-10-25(19)32/h3-14,17,29H,2,15-16,18H2,1H3
InChIKeyRZODWLFHOZGYSH-UHFFFAOYSA-N
XLogP5.50
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.61
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[[4-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 4601780) is 1-(2,3-dihydroindol-1-yl)-2-[[4-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCOc1ccc(-n2c(SCC(=O)N3CCc4ccccc43)nnc2-c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is RZODWLFHOZGYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O2S/c1-2-35-21-13-11-20(12-14-21)33-27(23-17-29-24-9-5-4-8-22(23)24)30-31-28(33)36-18-26(34)32-16-15-19-7-3-6-10-25(19)32/h3-14,17,29H,2,15-16,18H2,1H3.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,3-dihydroindol-1-yl)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 495.61 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 4601780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).