N-(4-acetylphenyl)-2-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetamide

C21H18N6O2 — CID 162645455

IUPACN-(4-acetylphenyl)-2-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetamide
SMILESCC(=O)c1ccc(NC(=O)Cn2cc(/C=N/n3cnnc3)c3ccccc32)cc1
InChIInChI=1S/C21H18N6O2/c1-15(28)16-6-8-18(9-7-16)25-21(29)12-26-11-17(10-24-27-13-22-23-14-27)19-4-2-3-5-20(19)26/h2-11,13-14H,12H2,1H3,(H,25,29)/b24-10+
InChIKeyXDODOEOMQOBWJU-YSURURNPSA-N
MW386.42 g/mol
LogP2.96
Rot. Bonds6

About N-(4-acetylphenyl)-2-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetamide

N-(4-acetylphenyl)-2-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetamide (PubChem CID 162645455) has the molecular formula C21H18N6O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetamide
PubChem CID162645455
Molecular FormulaC21H18N6O2
Molecular Weight386.42 g/mol
Exact Mass386.15
IUPAC NameN-(4-acetylphenyl)-2-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetamide
SMILESCC(=O)c1ccc(NC(=O)Cn2cc(/C=N/n3cnnc3)c3ccccc32)cc1
InChIInChI=1S/C21H18N6O2/c1-15(28)16-6-8-18(9-7-16)25-21(29)12-26-11-17(10-24-27-13-22-23-14-27)19-4-2-3-5-20(19)26/h2-11,13-14H,12H2,1H3,(H,25,29)/b24-10+
InChIKeyXDODOEOMQOBWJU-YSURURNPSA-N
XLogP2.96
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetamide?
The IUPAC name of N-(4-acetylphenyl)-2-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetamide (CID 162645455) is N-(4-acetylphenyl)-2-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetamide is CC(=O)c1ccc(NC(=O)Cn2cc(/C=N/n3cnnc3)c3ccccc32)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetamide?
The InChIKey is XDODOEOMQOBWJU-YSURURNPSA-N. The full InChI is InChI=1S/C21H18N6O2/c1-15(28)16-6-8-18(9-7-16)25-21(29)12-26-11-17(10-24-27-13-22-23-14-27)19-4-2-3-5-20(19)26/h2-11,13-14H,12H2,1H3,(H,25,29)/b24-10+.
What are the key properties of N-(4-acetylphenyl)-2-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetamide?
N-(4-acetylphenyl)-2-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetamide has a molecular weight of 386.42 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetamide is sourced from PubChem (CID 162645455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).