N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]acetamide

C32H39N3O4S — CID 3542257

About N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]acetamide

N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 3542257) has the molecular formula C32H39N3O4S and a molecular weight of 561.75 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]acetamide
• PubChem CID: 3542257
• Molecular Formula: C32H39N3O4S
• Molecular Weight: 561.75 g/mol
• Exact Mass: 561.27
• IUPAC Name: N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]acetamide
• SMILES: COCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C)cc1)S(=O)(=O)c1c(C)cc(C)cc1C
• InChI: InChI=1S/C32H39N3O4S/c1-23-10-12-27(13-11-23)21-34(15-14-28-20-33-30-9-7-6-8-29(28)30)31(36)22-35(16-17-39-5)40(37,38)32-25(3)18-24(2)19-26(32)4/h6-13,18-20,33H,14-17,21-22H2,1-5H3
• InChIKey: NQBGUMRKMXVORK-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 82.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.75
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]acetamide?

The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]acetamide (CID 3542257) is N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]acetamide.

What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]acetamide?

The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]acetamide is COCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C)cc1)S(=O)(=O)c1c(C)cc(C)cc1C.

What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]acetamide?

The InChIKey is NQBGUMRKMXVORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O4S/c1-23-10-12-27(13-11-23)21-34(15-14-28-20-33-30-9-7-6-8-29(28)30)31(36)22-35(16-17-39-5)40(37,38)32-25(3)18-24(2)19-26(32)4/h6-13,18-20,33H,14-17,21-22H2,1-5H3.

What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]acetamide?

N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 561.75 g/mol, XLogP of 5.31, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 3542257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).