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

C28H33N5O5 — CID 136501864

IUPAC2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]acetic acid
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCC3CCN(CC(=O)O)CC3)c2)c(O)cc1O
InChIInChI=1S/C28H33N5O5/c1-17(2)21-14-22(25(35)15-24(21)34)27-29-30-28(38)33(27)20-3-4-23-19(13-20)8-12-32(23)11-7-18-5-9-31(10-6-18)16-26(36)37/h3-4,8,12-15,17-18,34-35H,5-7,9-11,16H2,1-2H3,(H,30,38)(H,36,37)
InChIKeyBGFMAWYJOLKRHV-UHFFFAOYSA-N
MW519.60 g/mol
LogP3.90
Rot. Bonds8

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

2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]acetic acid (PubChem CID 136501864) has the molecular formula C28H33N5O5 and a molecular weight of 519.60 g/mol. Its IUPAC name is 2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]acetic acid
PubChem CID136501864
Molecular FormulaC28H33N5O5
Molecular Weight519.60 g/mol
Exact Mass519.25
IUPAC Name2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]acetic acid
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCC3CCN(CC(=O)O)CC3)c2)c(O)cc1O
InChIInChI=1S/C28H33N5O5/c1-17(2)21-14-22(25(35)15-24(21)34)27-29-30-28(38)33(27)20-3-4-23-19(13-20)8-12-32(23)11-7-18-5-9-31(10-6-18)16-26(36)37/h3-4,8,12-15,17-18,34-35H,5-7,9-11,16H2,1-2H3,(H,30,38)(H,36,37)
InChIKeyBGFMAWYJOLKRHV-UHFFFAOYSA-N
XLogP3.90
TPSA136.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]acetic acid (CID 136501864) is 2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]acetic acid is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCC3CCN(CC(=O)O)CC3)c2)c(O)cc1O.
What is the InChIKey of 2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]acetic acid?
The InChIKey is BGFMAWYJOLKRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O5/c1-17(2)21-14-22(25(35)15-24(21)34)27-29-30-28(38)33(27)20-3-4-23-19(13-20)8-12-32(23)11-7-18-5-9-31(10-6-18)16-26(36)37/h3-4,8,12-15,17-18,34-35H,5-7,9-11,16H2,1-2H3,(H,30,38)(H,36,37).
What are the key properties of 2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]acetic acid?
2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]acetic acid has a molecular weight of 519.60 g/mol, XLogP of 3.90, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 136501864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).