3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(3-methoxypropanoyl)indol-5-yl]-1H-1,2,4-triazol-5-one

C23H24N4O5 — CID 135971820

IUPAC3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(3-methoxypropanoyl)indol-5-yl]-1H-1,2,4-triazol-5-one
SMILESCOCCC(=O)n1ccc2cc(-n3c(-c4cc(C(C)C)c(O)cc4O)n[nH]c3=O)ccc21
InChIInChI=1S/C23H24N4O5/c1-13(2)16-11-17(20(29)12-19(16)28)22-24-25-23(31)27(22)15-4-5-18-14(10-15)6-8-26(18)21(30)7-9-32-3/h4-6,8,10-13,28-29H,7,9H2,1-3H3,(H,25,31)
InChIKeyBBXCKRLARZOVHB-UHFFFAOYSA-N
MW436.47 g/mol
LogP3.39
Rot. Bonds6

About 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(3-methoxypropanoyl)indol-5-yl]-1H-1,2,4-triazol-5-one

3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(3-methoxypropanoyl)indol-5-yl]-1H-1,2,4-triazol-5-one (PubChem CID 135971820) has the molecular formula C23H24N4O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(3-methoxypropanoyl)indol-5-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(3-methoxypropanoyl)indol-5-yl]-1H-1,2,4-triazol-5-one
PubChem CID135971820
Molecular FormulaC23H24N4O5
Molecular Weight436.47 g/mol
Exact Mass436.17
IUPAC Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(3-methoxypropanoyl)indol-5-yl]-1H-1,2,4-triazol-5-one
SMILESCOCCC(=O)n1ccc2cc(-n3c(-c4cc(C(C)C)c(O)cc4O)n[nH]c3=O)ccc21
InChIInChI=1S/C23H24N4O5/c1-13(2)16-11-17(20(29)12-19(16)28)22-24-25-23(31)27(22)15-4-5-18-14(10-15)6-8-26(18)21(30)7-9-32-3/h4-6,8,10-13,28-29H,7,9H2,1-3H3,(H,25,31)
InChIKeyBBXCKRLARZOVHB-UHFFFAOYSA-N
XLogP3.39
TPSA122.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(3-methoxypropanoyl)indol-5-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(3-methoxypropanoyl)indol-5-yl]-1H-1,2,4-triazol-5-one (CID 135971820) is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(3-methoxypropanoyl)indol-5-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(3-methoxypropanoyl)indol-5-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(3-methoxypropanoyl)indol-5-yl]-1H-1,2,4-triazol-5-one is COCCC(=O)n1ccc2cc(-n3c(-c4cc(C(C)C)c(O)cc4O)n[nH]c3=O)ccc21.
What is the InChIKey of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(3-methoxypropanoyl)indol-5-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is BBXCKRLARZOVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5/c1-13(2)16-11-17(20(29)12-19(16)28)22-24-25-23(31)27(22)15-4-5-18-14(10-15)6-8-26(18)21(30)7-9-32-3/h4-6,8,10-13,28-29H,7,9H2,1-3H3,(H,25,31).
What are the key properties of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(3-methoxypropanoyl)indol-5-yl]-1H-1,2,4-triazol-5-one?
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(3-methoxypropanoyl)indol-5-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 436.47 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(3-methoxypropanoyl)indol-5-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 135971820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).