[3-[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxy-2-hydroxypropyl] 4-(1-ethylindol-3-yl)-2-methylbutanoate

C33H42N2O5 — CID 172522188

About [3-[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxy-2-hydroxypropyl] 4-(1-ethylindol-3-yl)-2-methylbutanoate

[3-[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxy-2-hydroxypropyl] 4-(1-ethylindol-3-yl)-2-methylbutanoate (PubChem CID 172522188) has the molecular formula C33H42N2O5 and a molecular weight of 546.71 g/mol. Its IUPAC name is [3-[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxy-2-hydroxypropyl] 4-(1-ethylindol-3-yl)-2-methylbutanoate.

Molecular Properties

• Compound Name: [3-[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxy-2-hydroxypropyl] 4-(1-ethylindol-3-yl)-2-methylbutanoate
• PubChem CID: 172522188
• Molecular Formula: C33H42N2O5
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.31
• IUPAC Name: [3-[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxy-2-hydroxypropyl] 4-(1-ethylindol-3-yl)-2-methylbutanoate
• SMILES: CCn1cc(CCC(C)C(=O)OCC(O)COC(=O)C(C)CCc2cn(CC)c3ccccc23)c2ccccc21
• InChI: InChI=1S/C33H42N2O5/c1-5-34-19-25(28-11-7-9-13-30(28)34)17-15-23(3)32(37)39-21-27(36)22-40-33(38)24(4)16-18-26-20-35(6-2)31-14-10-8-12-29(26)31/h7-14,19-20,23-24,27,36H,5-6,15-18,21-22H2,1-4H3
• InChIKey: JYMZRVYRQKUKPN-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 82.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxy-2-hydroxypropyl] 4-(1-ethylindol-3-yl)-2-methylbutanoate?

The IUPAC name of [3-[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxy-2-hydroxypropyl] 4-(1-ethylindol-3-yl)-2-methylbutanoate (CID 172522188) is [3-[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxy-2-hydroxypropyl] 4-(1-ethylindol-3-yl)-2-methylbutanoate.

What is the SMILES notation for [3-[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxy-2-hydroxypropyl] 4-(1-ethylindol-3-yl)-2-methylbutanoate?

The canonical SMILES for [3-[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxy-2-hydroxypropyl] 4-(1-ethylindol-3-yl)-2-methylbutanoate is CCn1cc(CCC(C)C(=O)OCC(O)COC(=O)C(C)CCc2cn(CC)c3ccccc23)c2ccccc21.

What is the InChIKey of [3-[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxy-2-hydroxypropyl] 4-(1-ethylindol-3-yl)-2-methylbutanoate?

The InChIKey is JYMZRVYRQKUKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O5/c1-5-34-19-25(28-11-7-9-13-30(28)34)17-15-23(3)32(37)39-21-27(36)22-40-33(38)24(4)16-18-26-20-35(6-2)31-14-10-8-12-29(26)31/h7-14,19-20,23-24,27,36H,5-6,15-18,21-22H2,1-4H3.

What are the key properties of [3-[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxy-2-hydroxypropyl] 4-(1-ethylindol-3-yl)-2-methylbutanoate?

[3-[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxy-2-hydroxypropyl] 4-(1-ethylindol-3-yl)-2-methylbutanoate has a molecular weight of 546.71 g/mol, XLogP of 5.92, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxy-2-hydroxypropyl] 4-(1-ethylindol-3-yl)-2-methylbutanoate is sourced from PubChem (CID 172522188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).