N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[2-[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]piperidin-4-yl]oxyethoxy]acetamide

C44H58N4O7 — CID 142307751

About N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[2-[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]piperidin-4-yl]oxyethoxy]acetamide

N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[2-[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]piperidin-4-yl]oxyethoxy]acetamide (PubChem CID 142307751) has the molecular formula C44H58N4O7 and a molecular weight of 754.97 g/mol. Its IUPAC name is N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[2-[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]piperidin-4-yl]oxyethoxy]acetamide.

Molecular Properties

• Compound Name: N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[2-[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]piperidin-4-yl]oxyethoxy]acetamide
• PubChem CID: 142307751
• Molecular Formula: C44H58N4O7
• Molecular Weight: 754.97 g/mol
• Exact Mass: 754.43
• IUPAC Name: N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[2-[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]piperidin-4-yl]oxyethoxy]acetamide
• SMILES: Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCC(OCCOCC(=O)NC(C(=O)N4CCCC4C)C(C)(C)C)CC3)cc2)c2ccc(O)cc12
• InChI: InChI=1S/C44H58N4O7/c1-30-7-6-20-47(30)43(52)42(44(3,4)5)45-40(51)29-53-25-26-55-37-18-21-46(22-19-37)23-24-54-36-15-8-32(9-16-36)28-48-39-17-14-35(50)27-38(39)31(2)41(48)33-10-12-34(49)13-11-33/h8-17,27,30,37,42,49-50H,6-7,18-26,28-29H2,1-5H3,(H,45,51)
• InChIKey: BALQWHRWHUTBBQ-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 125.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.97
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[2-[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]piperidin-4-yl]oxyethoxy]acetamide?

The IUPAC name of N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[2-[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]piperidin-4-yl]oxyethoxy]acetamide (CID 142307751) is N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[2-[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]piperidin-4-yl]oxyethoxy]acetamide.

What is the SMILES notation for N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[2-[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]piperidin-4-yl]oxyethoxy]acetamide?

The canonical SMILES for N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[2-[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]piperidin-4-yl]oxyethoxy]acetamide is Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCC(OCCOCC(=O)NC(C(=O)N4CCCC4C)C(C)(C)C)CC3)cc2)c2ccc(O)cc12.

What is the InChIKey of N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[2-[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]piperidin-4-yl]oxyethoxy]acetamide?

The InChIKey is BALQWHRWHUTBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58N4O7/c1-30-7-6-20-47(30)43(52)42(44(3,4)5)45-40(51)29-53-25-26-55-37-18-21-46(22-19-37)23-24-54-36-15-8-32(9-16-36)28-48-39-17-14-35(50)27-38(39)31(2)41(48)33-10-12-34(49)13-11-33/h8-17,27,30,37,42,49-50H,6-7,18-26,28-29H2,1-5H3,(H,45,51).

What are the key properties of N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[2-[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]piperidin-4-yl]oxyethoxy]acetamide?

N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[2-[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]piperidin-4-yl]oxyethoxy]acetamide has a molecular weight of 754.97 g/mol, XLogP of 6.49, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[2-[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]piperidin-4-yl]oxyethoxy]acetamide is sourced from PubChem (CID 142307751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).