(1S)-1-[(3S,4R,5R)-4-(hydroxymethyl)-3-[[2-(1H-indol-3-yl)ethylamino]methyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidin-5-yl]ethanol

C33H37N3O3 — CID 58593181

About (1S)-1-[(3S,4R,5R)-4-(hydroxymethyl)-3-[[2-(1H-indol-3-yl)ethylamino]methyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidin-5-yl]ethanol

(1S)-1-[(3S,4R,5R)-4-(hydroxymethyl)-3-[[2-(1H-indol-3-yl)ethylamino]methyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidin-5-yl]ethanol (PubChem CID 58593181) has the molecular formula C33H37N3O3 and a molecular weight of 523.68 g/mol. Its IUPAC name is (1S)-1-[(3S,4R,5R)-4-(hydroxymethyl)-3-[[2-(1H-indol-3-yl)ethylamino]methyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidin-5-yl]ethanol.

Molecular Properties

• Compound Name: (1S)-1-[(3S,4R,5R)-4-(hydroxymethyl)-3-[[2-(1H-indol-3-yl)ethylamino]methyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidin-5-yl]ethanol
• PubChem CID: 58593181
• Molecular Formula: C33H37N3O3
• Molecular Weight: 523.68 g/mol
• Exact Mass: 523.28
• IUPAC Name: (1S)-1-[(3S,4R,5R)-4-(hydroxymethyl)-3-[[2-(1H-indol-3-yl)ethylamino]methyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidin-5-yl]ethanol
• SMILES: Cc1ccc(C#Cc2ccc(CN3O[C@@H]([C@H](C)O)[C@@H](CO)[C@H]3CNCCc3c[nH]c4ccccc34)cc2)cc1
• InChI: InChI=1S/C33H37N3O3/c1-23-7-9-25(10-8-23)11-12-26-13-15-27(16-14-26)21-36-32(30(22-37)33(39-36)24(2)38)20-34-18-17-28-19-35-31-6-4-3-5-29(28)31/h3-10,13-16,19,24,30,32-35,37-38H,17-18,20-22H2,1-2H3/t24-,30-,32+,33-/m0/s1
• InChIKey: XIEVVKYHJLUKBR-SHXSTTQGSA-N
• XLogP: 4.18
• TPSA: 80.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.68
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3S,4R,5R)-4-(hydroxymethyl)-3-[[2-(1H-indol-3-yl)ethylamino]methyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidin-5-yl]ethanol?

The IUPAC name of (1S)-1-[(3S,4R,5R)-4-(hydroxymethyl)-3-[[2-(1H-indol-3-yl)ethylamino]methyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidin-5-yl]ethanol (CID 58593181) is (1S)-1-[(3S,4R,5R)-4-(hydroxymethyl)-3-[[2-(1H-indol-3-yl)ethylamino]methyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidin-5-yl]ethanol.

What is the SMILES notation for (1S)-1-[(3S,4R,5R)-4-(hydroxymethyl)-3-[[2-(1H-indol-3-yl)ethylamino]methyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidin-5-yl]ethanol?

The canonical SMILES for (1S)-1-[(3S,4R,5R)-4-(hydroxymethyl)-3-[[2-(1H-indol-3-yl)ethylamino]methyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidin-5-yl]ethanol is Cc1ccc(C#Cc2ccc(CN3O[C@@H]([C@H](C)O)[C@@H](CO)[C@H]3CNCCc3c[nH]c4ccccc34)cc2)cc1.

What is the InChIKey of (1S)-1-[(3S,4R,5R)-4-(hydroxymethyl)-3-[[2-(1H-indol-3-yl)ethylamino]methyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidin-5-yl]ethanol?

The InChIKey is XIEVVKYHJLUKBR-SHXSTTQGSA-N. The full InChI is InChI=1S/C33H37N3O3/c1-23-7-9-25(10-8-23)11-12-26-13-15-27(16-14-26)21-36-32(30(22-37)33(39-36)24(2)38)20-34-18-17-28-19-35-31-6-4-3-5-29(28)31/h3-10,13-16,19,24,30,32-35,37-38H,17-18,20-22H2,1-2H3/t24-,30-,32+,33-/m0/s1.

What are the key properties of (1S)-1-[(3S,4R,5R)-4-(hydroxymethyl)-3-[[2-(1H-indol-3-yl)ethylamino]methyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidin-5-yl]ethanol?

(1S)-1-[(3S,4R,5R)-4-(hydroxymethyl)-3-[[2-(1H-indol-3-yl)ethylamino]methyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidin-5-yl]ethanol has a molecular weight of 523.68 g/mol, XLogP of 4.18, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[(3S,4R,5R)-4-(hydroxymethyl)-3-[[2-(1H-indol-3-yl)ethylamino]methyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidin-5-yl]ethanol is sourced from PubChem (CID 58593181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).