1-[3-[[2-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-1H-indol-3-yl]methyl]-2,4-dihydroxy-5-methylphenyl]ethanone

C28H27NO6 — CID 145337561

About 1-[3-[[2-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-1H-indol-3-yl]methyl]-2,4-dihydroxy-5-methylphenyl]ethanone

1-[3-[[2-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-1H-indol-3-yl]methyl]-2,4-dihydroxy-5-methylphenyl]ethanone (PubChem CID 145337561) has the molecular formula C28H27NO6 and a molecular weight of 473.53 g/mol. Its IUPAC name is 1-[3-[[2-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-1H-indol-3-yl]methyl]-2,4-dihydroxy-5-methylphenyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[[2-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-1H-indol-3-yl]methyl]-2,4-dihydroxy-5-methylphenyl]ethanone
• PubChem CID: 145337561
• Molecular Formula: C28H27NO6
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.18
• IUPAC Name: 1-[3-[[2-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-1H-indol-3-yl]methyl]-2,4-dihydroxy-5-methylphenyl]ethanone
• SMILES: CC(=O)c1cc(C)c(O)c(Cc2[nH]c3ccccc3c2Cc2c(O)c(C)cc(C(C)=O)c2O)c1O
• InChI: InChI=1S/C28H27NO6/c1-13-9-18(15(3)30)27(34)21(25(13)32)11-20-17-7-5-6-8-23(17)29-24(20)12-22-26(33)14(2)10-19(16(4)31)28(22)35/h5-10,29,32-35H,11-12H2,1-4H3
• InChIKey: HDCHEJJWHSXQFS-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 130.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.53
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-1H-indol-3-yl]methyl]-2,4-dihydroxy-5-methylphenyl]ethanone?

The IUPAC name of 1-[3-[[2-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-1H-indol-3-yl]methyl]-2,4-dihydroxy-5-methylphenyl]ethanone (CID 145337561) is 1-[3-[[2-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-1H-indol-3-yl]methyl]-2,4-dihydroxy-5-methylphenyl]ethanone.

What is the SMILES notation for 1-[3-[[2-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-1H-indol-3-yl]methyl]-2,4-dihydroxy-5-methylphenyl]ethanone?

The canonical SMILES for 1-[3-[[2-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-1H-indol-3-yl]methyl]-2,4-dihydroxy-5-methylphenyl]ethanone is CC(=O)c1cc(C)c(O)c(Cc2[nH]c3ccccc3c2Cc2c(O)c(C)cc(C(C)=O)c2O)c1O.

What is the InChIKey of 1-[3-[[2-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-1H-indol-3-yl]methyl]-2,4-dihydroxy-5-methylphenyl]ethanone?

The InChIKey is HDCHEJJWHSXQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO6/c1-13-9-18(15(3)30)27(34)21(25(13)32)11-20-17-7-5-6-8-23(17)29-24(20)12-22-26(33)14(2)10-19(16(4)31)28(22)35/h5-10,29,32-35H,11-12H2,1-4H3.

What are the key properties of 1-[3-[[2-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-1H-indol-3-yl]methyl]-2,4-dihydroxy-5-methylphenyl]ethanone?

1-[3-[[2-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-1H-indol-3-yl]methyl]-2,4-dihydroxy-5-methylphenyl]ethanone has a molecular weight of 473.53 g/mol, XLogP of 5.19, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[2-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-1H-indol-3-yl]methyl]-2,4-dihydroxy-5-methylphenyl]ethanone is sourced from PubChem (CID 145337561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).