2-[[4-ethyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide

C21H23N5O2S — CID 1094858

IUPAC2-[[4-ethyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCCn1c(Cc2c(C)[nH]c3ccccc23)nnc1SCC(=O)NCc1ccco1
InChIInChI=1S/C21H23N5O2S/c1-3-26-19(11-17-14(2)23-18-9-5-4-8-16(17)18)24-25-21(26)29-13-20(27)22-12-15-7-6-10-28-15/h4-10,23H,3,11-13H2,1-2H3,(H,22,27)
InChIKeyOAQLYDCPPAJTNF-UHFFFAOYSA-N
MW409.52 g/mol
LogP3.68
Rot. Bonds8

About 2-[[4-ethyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide

2-[[4-ethyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 1094858) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID1094858
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name2-[[4-ethyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCCn1c(Cc2c(C)[nH]c3ccccc23)nnc1SCC(=O)NCc1ccco1
InChIInChI=1S/C21H23N5O2S/c1-3-26-19(11-17-14(2)23-18-9-5-4-8-16(17)18)24-25-21(26)29-13-20(27)22-12-15-7-6-10-28-15/h4-10,23H,3,11-13H2,1-2H3,(H,22,27)
InChIKeyOAQLYDCPPAJTNF-UHFFFAOYSA-N
XLogP3.68
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 2-[[4-ethyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[4-ethyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (CID 1094858) is 2-[[4-ethyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[4-ethyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is CCn1c(Cc2c(C)[nH]c3ccccc23)nnc1SCC(=O)NCc1ccco1.
What is the InChIKey of 2-[[4-ethyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is OAQLYDCPPAJTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-3-26-19(11-17-14(2)23-18-9-5-4-8-16(17)18)24-25-21(26)29-13-20(27)22-12-15-7-6-10-28-15/h4-10,23H,3,11-13H2,1-2H3,(H,22,27).
What are the key properties of 2-[[4-ethyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
2-[[4-ethyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 409.52 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 1094858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).