N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propan-1-amine

C32H40N2O5S — CID 10099440

About N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propan-1-amine

N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propan-1-amine (PubChem CID 10099440) has the molecular formula C32H40N2O5S and a molecular weight of 564.75 g/mol. Its IUPAC name is N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propan-1-amine.

Molecular Properties

• Compound Name: N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propan-1-amine
• PubChem CID: 10099440
• Molecular Formula: C32H40N2O5S
• Molecular Weight: 564.75 g/mol
• Exact Mass: 564.27
• IUPAC Name: N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propan-1-amine
• SMILES: COc1cc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)c4ccccc4n3C)cc2)cc(OC)c1
• InChI: InChI=1S/C32H40N2O5S/c1-23(2)31-29-10-7-8-11-30(29)34(4)32(31)40(35,36)28-14-12-25(13-15-28)39-19-9-17-33(3)18-16-24-20-26(37-5)22-27(21-24)38-6/h7-8,10-15,20-23H,9,16-19H2,1-6H3
• InChIKey: UNBNMDOOATZHTA-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 70.00 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.75
LogP ≤ 5	6.10
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-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propan-1-amine?

The IUPAC name of N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propan-1-amine (CID 10099440) is N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propan-1-amine.

What is the SMILES notation for N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propan-1-amine?

The canonical SMILES for N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propan-1-amine is COc1cc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)c4ccccc4n3C)cc2)cc(OC)c1.

What is the InChIKey of N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propan-1-amine?

The InChIKey is UNBNMDOOATZHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O5S/c1-23(2)31-29-10-7-8-11-30(29)34(4)32(31)40(35,36)28-14-12-25(13-15-28)39-19-9-17-33(3)18-16-24-20-26(37-5)22-27(21-24)38-6/h7-8,10-15,20-23H,9,16-19H2,1-6H3.

What are the key properties of N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propan-1-amine?

N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propan-1-amine has a molecular weight of 564.75 g/mol, XLogP of 6.10, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propan-1-amine is sourced from PubChem (CID 10099440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).