N-[[1-[2-(dimethylamino)ethyl]indol-6-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetamide

C27H38N4O5S — CID 59597842

About N-[[1-[2-(dimethylamino)ethyl]indol-6-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetamide

N-[[1-[2-(dimethylamino)ethyl]indol-6-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetamide (PubChem CID 59597842) has the molecular formula C27H38N4O5S and a molecular weight of 530.69 g/mol. Its IUPAC name is N-[[1-[2-(dimethylamino)ethyl]indol-6-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetamide.

Molecular Properties

• Compound Name: N-[[1-[2-(dimethylamino)ethyl]indol-6-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetamide
• PubChem CID: 59597842
• Molecular Formula: C27H38N4O5S
• Molecular Weight: 530.69 g/mol
• Exact Mass: 530.26
• IUPAC Name: N-[[1-[2-(dimethylamino)ethyl]indol-6-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetamide
• SMILES: COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)NCc2ccc3ccn(CCN(C)C)c3c2)c(C)c1
• InChI: InChI=1S/C27H38N4O5S/c1-20-15-24(35-6)16-21(2)27(20)37(33,34)30(5)13-14-36-19-26(32)28-18-22-7-8-23-9-10-31(25(23)17-22)12-11-29(3)4/h7-10,15-17H,11-14,18-19H2,1-6H3,(H,28,32)
• InChIKey: ONTKGHZPCBXCAT-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 93.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.69
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(dimethylamino)ethyl]indol-6-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetamide?

The IUPAC name of N-[[1-[2-(dimethylamino)ethyl]indol-6-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetamide (CID 59597842) is N-[[1-[2-(dimethylamino)ethyl]indol-6-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetamide.

What is the SMILES notation for N-[[1-[2-(dimethylamino)ethyl]indol-6-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetamide?

The canonical SMILES for N-[[1-[2-(dimethylamino)ethyl]indol-6-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetamide is COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)NCc2ccc3ccn(CCN(C)C)c3c2)c(C)c1.

What is the InChIKey of N-[[1-[2-(dimethylamino)ethyl]indol-6-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetamide?

The InChIKey is ONTKGHZPCBXCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O5S/c1-20-15-24(35-6)16-21(2)27(20)37(33,34)30(5)13-14-36-19-26(32)28-18-22-7-8-23-9-10-31(25(23)17-22)12-11-29(3)4/h7-10,15-17H,11-14,18-19H2,1-6H3,(H,28,32).

What are the key properties of N-[[1-[2-(dimethylamino)ethyl]indol-6-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetamide?

N-[[1-[2-(dimethylamino)ethyl]indol-6-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetamide has a molecular weight of 530.69 g/mol, XLogP of 2.78, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[2-(dimethylamino)ethyl]indol-6-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetamide is sourced from PubChem (CID 59597842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).