4-(1-acetylindol-5-yl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one

C21H20N4O4 — CID 135971867

IUPAC4-(1-acetylindol-5-yl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one
SMILESCC(=O)n1ccc2cc(-n3c(-c4cc(C(C)C)c(O)cc4O)n[nH]c3=O)ccc21
InChIInChI=1S/C21H20N4O4/c1-11(2)15-9-16(19(28)10-18(15)27)20-22-23-21(29)25(20)14-4-5-17-13(8-14)6-7-24(17)12(3)26/h4-11,27-28H,1-3H3,(H,23,29)
InChIKeyCOUIMJHPHSGKBK-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.38
Rot. Bonds3

About 4-(1-acetylindol-5-yl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one

4-(1-acetylindol-5-yl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 135971867) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 4-(1-acetylindol-5-yl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(1-acetylindol-5-yl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one
PubChem CID135971867
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name4-(1-acetylindol-5-yl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one
SMILESCC(=O)n1ccc2cc(-n3c(-c4cc(C(C)C)c(O)cc4O)n[nH]c3=O)ccc21
InChIInChI=1S/C21H20N4O4/c1-11(2)15-9-16(19(28)10-18(15)27)20-22-23-21(29)25(20)14-4-5-17-13(8-14)6-7-24(17)12(3)26/h4-11,27-28H,1-3H3,(H,23,29)
InChIKeyCOUIMJHPHSGKBK-UHFFFAOYSA-N
XLogP3.38
TPSA113.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-(1-acetylindol-5-yl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one 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 4-(1-acetylindol-5-yl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(1-acetylindol-5-yl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one (CID 135971867) is 4-(1-acetylindol-5-yl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(1-acetylindol-5-yl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(1-acetylindol-5-yl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one is CC(=O)n1ccc2cc(-n3c(-c4cc(C(C)C)c(O)cc4O)n[nH]c3=O)ccc21.
What is the InChIKey of 4-(1-acetylindol-5-yl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is COUIMJHPHSGKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-11(2)15-9-16(19(28)10-18(15)27)20-22-23-21(29)25(20)14-4-5-17-13(8-14)6-7-24(17)12(3)26/h4-11,27-28H,1-3H3,(H,23,29).
What are the key properties of 4-(1-acetylindol-5-yl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one?
4-(1-acetylindol-5-yl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 392.42 g/mol, XLogP of 3.38, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-acetylindol-5-yl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 135971867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).