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

C23H26N4O3S — CID 654043

IUPAC1-(2,3-dimethylindol-1-yl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOCCCn1c(SCC(=O)n2c(C)c(C)c3ccccc32)nnc1-c1ccoc1C
InChIInChI=1S/C23H26N4O3S/c1-15-16(2)27(20-9-6-5-8-18(15)20)21(28)14-31-23-25-24-22(19-10-13-30-17(19)3)26(23)11-7-12-29-4/h5-6,8-10,13H,7,11-12,14H2,1-4H3
InChIKeyKSYZFJBSPTXSHY-UHFFFAOYSA-N
MW438.55 g/mol
LogP4.89
Rot. Bonds8

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

1-(2,3-dimethylindol-1-yl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 654043) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 1-(2,3-dimethylindol-1-yl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dimethylindol-1-yl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID654043
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name1-(2,3-dimethylindol-1-yl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOCCCn1c(SCC(=O)n2c(C)c(C)c3ccccc32)nnc1-c1ccoc1C
InChIInChI=1S/C23H26N4O3S/c1-15-16(2)27(20-9-6-5-8-18(15)20)21(28)14-31-23-25-24-22(19-10-13-30-17(19)3)26(23)11-7-12-29-4/h5-6,8-10,13H,7,11-12,14H2,1-4H3
InChIKeyKSYZFJBSPTXSHY-UHFFFAOYSA-N
XLogP4.89
TPSA75.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylindol-1-yl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dimethylindol-1-yl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 654043) is 1-(2,3-dimethylindol-1-yl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dimethylindol-1-yl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dimethylindol-1-yl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COCCCn1c(SCC(=O)n2c(C)c(C)c3ccccc32)nnc1-c1ccoc1C.
What is the InChIKey of 1-(2,3-dimethylindol-1-yl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is KSYZFJBSPTXSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-15-16(2)27(20-9-6-5-8-18(15)20)21(28)14-31-23-25-24-22(19-10-13-30-17(19)3)26(23)11-7-12-29-4/h5-6,8-10,13H,7,11-12,14H2,1-4H3.
What are the key properties of 1-(2,3-dimethylindol-1-yl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,3-dimethylindol-1-yl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 438.55 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylindol-1-yl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 654043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).