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

C27H24N6O3S — CID 3474359

IUPAC2-[[4-benzyl-5-(2,3-dimethyl-1H-indol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
SMILESCc1[nH]c2ccc(-c3nnc(SCC(=O)Nc4cccc([N+](=O)[O-])c4)n3Cc3ccccc3)cc2c1C
InChIInChI=1S/C27H24N6O3S/c1-17-18(2)28-24-12-11-20(13-23(17)24)26-30-31-27(32(26)15-19-7-4-3-5-8-19)37-16-25(34)29-21-9-6-10-22(14-21)33(35)36/h3-14,28H,15-16H2,1-2H3,(H,29,34)
InChIKeyZQBGQKMWKCAAQM-UHFFFAOYSA-N
MW512.60 g/mol
LogP5.73
Rot. Bonds8

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

2-[[4-benzyl-5-(2,3-dimethyl-1H-indol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide (PubChem CID 3474359) has the molecular formula C27H24N6O3S and a molecular weight of 512.60 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-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-(2,3-dimethyl-1H-indol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
PubChem CID3474359
Molecular FormulaC27H24N6O3S
Molecular Weight512.60 g/mol
Exact Mass512.16
IUPAC Name2-[[4-benzyl-5-(2,3-dimethyl-1H-indol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
SMILESCc1[nH]c2ccc(-c3nnc(SCC(=O)Nc4cccc([N+](=O)[O-])c4)n3Cc3ccccc3)cc2c1C
InChIInChI=1S/C27H24N6O3S/c1-17-18(2)28-24-12-11-20(13-23(17)24)26-30-31-27(32(26)15-19-7-4-3-5-8-19)37-16-25(34)29-21-9-6-10-22(14-21)33(35)36/h3-14,28H,15-16H2,1-2H3,(H,29,34)
InChIKeyZQBGQKMWKCAAQM-UHFFFAOYSA-N
XLogP5.73
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.60
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[[4-benzyl-5-(2,3-dimethyl-1H-indol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide (CID 3474359) is 2-[[4-benzyl-5-(2,3-dimethyl-1H-indol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)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-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[[4-benzyl-5-(2,3-dimethyl-1H-indol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide is Cc1[nH]c2ccc(-c3nnc(SCC(=O)Nc4cccc([N+](=O)[O-])c4)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-(3-nitrophenyl)acetamide?
The InChIKey is ZQBGQKMWKCAAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O3S/c1-17-18(2)28-24-12-11-20(13-23(17)24)26-30-31-27(32(26)15-19-7-4-3-5-8-19)37-16-25(34)29-21-9-6-10-22(14-21)33(35)36/h3-14,28H,15-16H2,1-2H3,(H,29,34).
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-(3-nitrophenyl)acetamide?
2-[[4-benzyl-5-(2,3-dimethyl-1H-indol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide has a molecular weight of 512.60 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-(3-nitrophenyl)acetamide is sourced from PubChem (CID 3474359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).