N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-3-yl)sulfonylphenoxy]propan-1-amine

C31H38N2O5S — CID 10007739

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-3-yl)sulfonylphenoxy]propan-1-amine

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-3-yl)sulfonylphenoxy]propan-1-amine (PubChem CID 10007739) has the molecular formula C31H38N2O5S and a molecular weight of 550.72 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-3-yl)sulfonylphenoxy]propan-1-amine.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-3-yl)sulfonylphenoxy]propan-1-amine
• PubChem CID: 10007739
• Molecular Formula: C31H38N2O5S
• Molecular Weight: 550.72 g/mol
• Exact Mass: 550.25
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-3-yl)sulfonylphenoxy]propan-1-amine
• SMILES: COc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)cc4ccccn34)cc2)cc1OC
• InChI: InChI=1S/C31H38N2O5S/c1-23(2)28-22-25-9-6-7-18-33(25)31(28)39(34,35)27-13-11-26(12-14-27)38-20-8-17-32(3)19-16-24-10-15-29(36-4)30(21-24)37-5/h6-7,9-15,18,21-23H,8,16-17,19-20H2,1-5H3
• InChIKey: LFTRZGGKYPBWRF-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 69.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.72
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
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-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-3-yl)sulfonylphenoxy]propan-1-amine?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-3-yl)sulfonylphenoxy]propan-1-amine (CID 10007739) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-3-yl)sulfonylphenoxy]propan-1-amine.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-3-yl)sulfonylphenoxy]propan-1-amine?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-3-yl)sulfonylphenoxy]propan-1-amine is COc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)cc4ccccn34)cc2)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-3-yl)sulfonylphenoxy]propan-1-amine?

The InChIKey is LFTRZGGKYPBWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O5S/c1-23(2)28-22-25-9-6-7-18-33(25)31(28)39(34,35)27-13-11-26(12-14-27)38-20-8-17-32(3)19-16-24-10-15-29(36-4)30(21-24)37-5/h6-7,9-15,18,21-23H,8,16-17,19-20H2,1-5H3.

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-3-yl)sulfonylphenoxy]propan-1-amine?

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-3-yl)sulfonylphenoxy]propan-1-amine has a molecular weight of 550.72 g/mol, XLogP of 5.86, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-3-yl)sulfonylphenoxy]propan-1-amine is sourced from PubChem (CID 10007739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).