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

C27H23N5O2S — CID 3408650

IUPAC1-(2,3-dihydroindol-1-yl)-2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(-n2c(SCC(=O)N3CCc4ccccc43)nnc2-c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C27H23N5O2S/c1-34-20-12-10-19(11-13-20)32-26(22-16-28-23-8-4-3-7-21(22)23)29-30-27(32)35-17-25(33)31-15-14-18-6-2-5-9-24(18)31/h2-13,16,28H,14-15,17H2,1H3
InChIKeyWAQKPWPBLLGVQZ-UHFFFAOYSA-N
MW481.58 g/mol
LogP5.11
Rot. Bonds6

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

1-(2,3-dihydroindol-1-yl)-2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 3408650) has the molecular formula C27H23N5O2S and a molecular weight of 481.58 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID3408650
Molecular FormulaC27H23N5O2S
Molecular Weight481.58 g/mol
Exact Mass481.16
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(-n2c(SCC(=O)N3CCc4ccccc43)nnc2-c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C27H23N5O2S/c1-34-20-12-10-19(11-13-20)32-26(22-16-28-23-8-4-3-7-21(22)23)29-30-27(32)35-17-25(33)31-15-14-18-6-2-5-9-24(18)31/h2-13,16,28H,14-15,17H2,1H3
InChIKeyWAQKPWPBLLGVQZ-UHFFFAOYSA-N
XLogP5.11
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.58
LogP ≤ 55.11
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-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 3408650) is 1-(2,3-dihydroindol-1-yl)-2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(-n2c(SCC(=O)N3CCc4ccccc43)nnc2-c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is WAQKPWPBLLGVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O2S/c1-34-20-12-10-19(11-13-20)32-26(22-16-28-23-8-4-3-7-21(22)23)29-30-27(32)35-17-25(33)31-15-14-18-6-2-5-9-24(18)31/h2-13,16,28H,14-15,17H2,1H3.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,3-dihydroindol-1-yl)-2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 481.58 g/mol, XLogP of 5.11, 6 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-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 3408650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).