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

C31H38N2O5S — CID 10482691

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

N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-[4-(1-methyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propan-1-amine (PubChem CID 10482691) has the molecular formula C31H38N2O5S and a molecular weight of 550.72 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-[4-(1-methyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propan-1-amine.

Molecular Properties

• Compound Name: N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-[4-(1-methyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propan-1-amine
• PubChem CID: 10482691
• Molecular Formula: C31H38N2O5S
• Molecular Weight: 550.72 g/mol
• Exact Mass: 550.25
• IUPAC Name: N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-[4-(1-methyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propan-1-amine
• SMILES: COc1ccc(CN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)n(C)c4ccccc34)cc2)cc1OC
• InChI: InChI=1S/C31H38N2O5S/c1-22(2)30-31(26-10-7-8-11-27(26)33(30)4)39(34,35)25-15-13-24(14-16-25)38-19-9-18-32(3)21-23-12-17-28(36-5)29(20-23)37-6/h7-8,10-17,20,22H,9,18-19,21H2,1-6H3
• InChIKey: CMJRWSASBHPYNF-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 70.00 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.72
LogP ≤ 5	6.05
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-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-[4-(1-methyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propan-1-amine?

The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-[4-(1-methyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propan-1-amine (CID 10482691) is N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-[4-(1-methyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propan-1-amine.

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

The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-[4-(1-methyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propan-1-amine is COc1ccc(CN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)n(C)c4ccccc34)cc2)cc1OC.

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

The InChIKey is CMJRWSASBHPYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O5S/c1-22(2)30-31(26-10-7-8-11-27(26)33(30)4)39(34,35)25-15-13-24(14-16-25)38-19-9-18-32(3)21-23-12-17-28(36-5)29(20-23)37-6/h7-8,10-17,20,22H,9,18-19,21H2,1-6H3.

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

N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-[4-(1-methyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propan-1-amine has a molecular weight of 550.72 g/mol, XLogP of 6.05, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-[4-(1-methyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propan-1-amine is sourced from PubChem (CID 10482691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).