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

C26H25N5O2S — CID 3238533

IUPAC2-[[4-benzyl-5-(2,3-dimethyl-1H-indol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCc1[nH]c2ccc(-c3nnc(SCC(=O)NCc4ccco4)n3Cc3ccccc3)cc2c1C
InChIInChI=1S/C26H25N5O2S/c1-17-18(2)28-23-11-10-20(13-22(17)23)25-29-30-26(31(25)15-19-7-4-3-5-8-19)34-16-24(32)27-14-21-9-6-12-33-21/h3-13,28H,14-16H2,1-2H3,(H,27,32)
InChIKeyVCDLJMKDJZHIQC-UHFFFAOYSA-N
MW471.59 g/mol
LogP5.09
Rot. Bonds8

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

2-[[4-benzyl-5-(2,3-dimethyl-1H-indol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 3238533) has the molecular formula C26H25N5O2S and a molecular weight of 471.59 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(2,3-dimethyl-1H-indol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-(2,3-dimethyl-1H-indol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID3238533
Molecular FormulaC26H25N5O2S
Molecular Weight471.59 g/mol
Exact Mass471.17
IUPAC Name2-[[4-benzyl-5-(2,3-dimethyl-1H-indol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCc1[nH]c2ccc(-c3nnc(SCC(=O)NCc4ccco4)n3Cc3ccccc3)cc2c1C
InChIInChI=1S/C26H25N5O2S/c1-17-18(2)28-23-11-10-20(13-22(17)23)25-29-30-26(31(25)15-19-7-4-3-5-8-19)34-16-24(32)27-14-21-9-6-12-33-21/h3-13,28H,14-16H2,1-2H3,(H,27,32)
InChIKeyVCDLJMKDJZHIQC-UHFFFAOYSA-N
XLogP5.09
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.59
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(2,3-dimethyl-1H-indol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[4-benzyl-5-(2,3-dimethyl-1H-indol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (CID 3238533) is 2-[[4-benzyl-5-(2,3-dimethyl-1H-indol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[4-benzyl-5-(2,3-dimethyl-1H-indol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[4-benzyl-5-(2,3-dimethyl-1H-indol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is Cc1[nH]c2ccc(-c3nnc(SCC(=O)NCc4ccco4)n3Cc3ccccc3)cc2c1C.
What is the InChIKey of 2-[[4-benzyl-5-(2,3-dimethyl-1H-indol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is VCDLJMKDJZHIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2S/c1-17-18(2)28-23-11-10-20(13-22(17)23)25-29-30-26(31(25)15-19-7-4-3-5-8-19)34-16-24(32)27-14-21-9-6-12-33-21/h3-13,28H,14-16H2,1-2H3,(H,27,32).
What are the key properties of 2-[[4-benzyl-5-(2,3-dimethyl-1H-indol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
2-[[4-benzyl-5-(2,3-dimethyl-1H-indol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 471.59 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(2,3-dimethyl-1H-indol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 3238533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).