[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-1-yl]methyl 2-amino-3-methylbutanoate

C26H31N5O5 — CID 135971860

About [3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-1-yl]methyl 2-amino-3-methylbutanoate

[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-1-yl]methyl 2-amino-3-methylbutanoate (PubChem CID 135971860) has the molecular formula C26H31N5O5 and a molecular weight of 493.56 g/mol. Its IUPAC name is [3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-1-yl]methyl 2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-1-yl]methyl 2-amino-3-methylbutanoate
• PubChem CID: 135971860
• Molecular Formula: C26H31N5O5
• Molecular Weight: 493.56 g/mol
• Exact Mass: 493.23
• IUPAC Name: [3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-1-yl]methyl 2-amino-3-methylbutanoate
• SMILES: CC(C)c1cc(-c2nn(COC(=O)C(N)C(C)C)c(=O)n2-c2ccc3c(ccn3C)c2)c(O)cc1O
• InChI: InChI=1S/C26H31N5O5/c1-14(2)18-11-19(22(33)12-21(18)32)24-28-30(13-36-25(34)23(27)15(3)4)26(35)31(24)17-6-7-20-16(10-17)8-9-29(20)5/h6-12,14-15,23,32-33H,13,27H2,1-5H3
• InChIKey: YFLPZTYFEBETPU-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 137.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-1-yl]methyl 2-amino-3-methylbutanoate?

The IUPAC name of [3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-1-yl]methyl 2-amino-3-methylbutanoate (CID 135971860) is [3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-1-yl]methyl 2-amino-3-methylbutanoate.

What is the SMILES notation for [3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-1-yl]methyl 2-amino-3-methylbutanoate?

The canonical SMILES for [3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-1-yl]methyl 2-amino-3-methylbutanoate is CC(C)c1cc(-c2nn(COC(=O)C(N)C(C)C)c(=O)n2-c2ccc3c(ccn3C)c2)c(O)cc1O.

What is the InChIKey of [3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-1-yl]methyl 2-amino-3-methylbutanoate?

The InChIKey is YFLPZTYFEBETPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O5/c1-14(2)18-11-19(22(33)12-21(18)32)24-28-30(13-36-25(34)23(27)15(3)4)26(35)31(24)17-6-7-20-16(10-17)8-9-29(20)5/h6-12,14-15,23,32-33H,13,27H2,1-5H3.

What are the key properties of [3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-1-yl]methyl 2-amino-3-methylbutanoate?

[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-1-yl]methyl 2-amino-3-methylbutanoate has a molecular weight of 493.56 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-1-yl]methyl 2-amino-3-methylbutanoate is sourced from PubChem (CID 135971860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).