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

C20H18N6O — CID 162646530

IUPACN-(4-methylphenyl)-2-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetamide
SMILESCc1ccc(NC(=O)Cn2cc(/C=N/n3cnnc3)c3ccccc32)cc1
InChIInChI=1S/C20H18N6O/c1-15-6-8-17(9-7-15)24-20(27)12-25-11-16(10-23-26-13-21-22-14-26)18-4-2-3-5-19(18)25/h2-11,13-14H,12H2,1H3,(H,24,27)/b23-10+
InChIKeyIHOBWOAERKHPMI-AUEPDCJTSA-N
MW358.41 g/mol
LogP3.06
Rot. Bonds5

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

N-(4-methylphenyl)-2-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetamide (PubChem CID 162646530) has the molecular formula C20H18N6O and a molecular weight of 358.41 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetamide
PubChem CID162646530
Molecular FormulaC20H18N6O
Molecular Weight358.41 g/mol
Exact Mass358.15
IUPAC NameN-(4-methylphenyl)-2-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetamide
SMILESCc1ccc(NC(=O)Cn2cc(/C=N/n3cnnc3)c3ccccc32)cc1
InChIInChI=1S/C20H18N6O/c1-15-6-8-17(9-7-15)24-20(27)12-25-11-16(10-23-26-13-21-22-14-26)18-4-2-3-5-19(18)25/h2-11,13-14H,12H2,1H3,(H,24,27)/b23-10+
InChIKeyIHOBWOAERKHPMI-AUEPDCJTSA-N
XLogP3.06
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methylphenyl)-2-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetamide?
The IUPAC name of N-(4-methylphenyl)-2-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetamide (CID 162646530) is N-(4-methylphenyl)-2-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetamide.
What is the SMILES notation for N-(4-methylphenyl)-2-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetamide?
The canonical SMILES for N-(4-methylphenyl)-2-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetamide is Cc1ccc(NC(=O)Cn2cc(/C=N/n3cnnc3)c3ccccc32)cc1.
What is the InChIKey of N-(4-methylphenyl)-2-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetamide?
The InChIKey is IHOBWOAERKHPMI-AUEPDCJTSA-N. The full InChI is InChI=1S/C20H18N6O/c1-15-6-8-17(9-7-15)24-20(27)12-25-11-16(10-23-26-13-21-22-14-26)18-4-2-3-5-19(18)25/h2-11,13-14H,12H2,1H3,(H,24,27)/b23-10+.
What are the key properties of N-(4-methylphenyl)-2-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetamide?
N-(4-methylphenyl)-2-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetamide has a molecular weight of 358.41 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetamide is sourced from PubChem (CID 162646530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).