N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]butanamide

C25H29N5O4 — CID 144807759

IUPACN-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]butanamide
SMILESCCCC(=O)NCCn1ccc2cc(-n3c(-c4cc(C(C)C)c(O)cc4O)n[nH]c3=O)ccc21
InChIInChI=1S/C25H29N5O4/c1-4-5-23(33)26-9-11-29-10-8-16-12-17(6-7-20(16)29)30-24(27-28-25(30)34)19-13-18(15(2)3)21(31)14-22(19)32/h6-8,10,12-15,31-32H,4-5,9,11H2,1-3H3,(H,26,33)(H,28,34)
InChIKeyWLHJVOKOPLFWLA-UHFFFAOYSA-N
MW463.54 g/mol
LogP3.63
Rot. Bonds8

About N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]butanamide

N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]butanamide (PubChem CID 144807759) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]butanamide.

Molecular Properties

Compound NameN-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]butanamide
PubChem CID144807759
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC NameN-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]butanamide
SMILESCCCC(=O)NCCn1ccc2cc(-n3c(-c4cc(C(C)C)c(O)cc4O)n[nH]c3=O)ccc21
InChIInChI=1S/C25H29N5O4/c1-4-5-23(33)26-9-11-29-10-8-16-12-17(6-7-20(16)29)30-24(27-28-25(30)34)19-13-18(15(2)3)21(31)14-22(19)32/h6-8,10,12-15,31-32H,4-5,9,11H2,1-3H3,(H,26,33)(H,28,34)
InChIKeyWLHJVOKOPLFWLA-UHFFFAOYSA-N
XLogP3.63
TPSA125.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]butanamide?
The IUPAC name of N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]butanamide (CID 144807759) is N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]butanamide.
What is the SMILES notation for N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]butanamide?
The canonical SMILES for N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]butanamide is CCCC(=O)NCCn1ccc2cc(-n3c(-c4cc(C(C)C)c(O)cc4O)n[nH]c3=O)ccc21.
What is the InChIKey of N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]butanamide?
The InChIKey is WLHJVOKOPLFWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-4-5-23(33)26-9-11-29-10-8-16-12-17(6-7-20(16)29)30-24(27-28-25(30)34)19-13-18(15(2)3)21(31)14-22(19)32/h6-8,10,12-15,31-32H,4-5,9,11H2,1-3H3,(H,26,33)(H,28,34).
What are the key properties of N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]butanamide?
N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]butanamide has a molecular weight of 463.54 g/mol, XLogP of 3.63, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]butanamide is sourced from PubChem (CID 144807759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).