[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-phenylpropanoate

C30H31N5O5 — CID 135971833

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-phenylpropanoate

[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-phenylpropanoate (PubChem CID 135971833) has the molecular formula C30H31N5O5 and a molecular weight of 541.61 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-phenylpropanoate.

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-phenylpropanoate
• PubChem CID: 135971833
• Molecular Formula: C30H31N5O5
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.23
• 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-phenylpropanoate
• SMILES: CC(C)c1cc(-c2nn(COC(=O)C(N)Cc3ccccc3)c(=O)n2-c2ccc3c(ccn3C)c2)c(O)cc1O
• InChI: InChI=1S/C30H31N5O5/c1-18(2)22-15-23(27(37)16-26(22)36)28-32-34(17-40-29(38)24(31)13-19-7-5-4-6-8-19)30(39)35(28)21-9-10-25-20(14-21)11-12-33(25)3/h4-12,14-16,18,24,36-37H,13,17,31H2,1-3H3
• InChIKey: ZEUIDAJZVWNTLS-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 137.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	3.80
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-phenylpropanoate?

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-phenylpropanoate (CID 135971833) 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-phenylpropanoate.

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-phenylpropanoate?

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-phenylpropanoate is CC(C)c1cc(-c2nn(COC(=O)C(N)Cc3ccccc3)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-phenylpropanoate?

The InChIKey is ZEUIDAJZVWNTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O5/c1-18(2)22-15-23(27(37)16-26(22)36)28-32-34(17-40-29(38)24(31)13-19-7-5-4-6-8-19)30(39)35(28)21-9-10-25-20(14-21)11-12-33(25)3/h4-12,14-16,18,24,36-37H,13,17,31H2,1-3H3.

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-phenylpropanoate?

[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-phenylpropanoate has a molecular weight of 541.61 g/mol, XLogP of 3.80, 8 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-phenylpropanoate is sourced from PubChem (CID 135971833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).