2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(4-ethoxyphenyl)methyl]ethanamine

C25H26N2O4S — CID 164625863

IUPAC2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(4-ethoxyphenyl)methyl]ethanamine
SMILESCCOc1ccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H26N2O4S/c1-2-30-21-13-11-20(12-14-21)19-26-16-18-31-25-10-6-9-24-23(25)15-17-27(24)32(28,29)22-7-4-3-5-8-22/h3-15,17,26H,2,16,18-19H2,1H3
InChIKeyLBOPVBNPFMAZKR-UHFFFAOYSA-N
MW450.56 g/mol
LogP4.45
Rot. Bonds10

About 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(4-ethoxyphenyl)methyl]ethanamine

2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(4-ethoxyphenyl)methyl]ethanamine (PubChem CID 164625863) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(4-ethoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(4-ethoxyphenyl)methyl]ethanamine
PubChem CID164625863
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC Name2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(4-ethoxyphenyl)methyl]ethanamine
SMILESCCOc1ccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H26N2O4S/c1-2-30-21-13-11-20(12-14-21)19-26-16-18-31-25-10-6-9-24-23(25)15-17-27(24)32(28,29)22-7-4-3-5-8-22/h3-15,17,26H,2,16,18-19H2,1H3
InChIKeyLBOPVBNPFMAZKR-UHFFFAOYSA-N
XLogP4.45
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(4-ethoxyphenyl)methyl]ethanamine?
The IUPAC name of 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(4-ethoxyphenyl)methyl]ethanamine (CID 164625863) is 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(4-ethoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(4-ethoxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(4-ethoxyphenyl)methyl]ethanamine is CCOc1ccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(4-ethoxyphenyl)methyl]ethanamine?
The InChIKey is LBOPVBNPFMAZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-2-30-21-13-11-20(12-14-21)19-26-16-18-31-25-10-6-9-24-23(25)15-17-27(24)32(28,29)22-7-4-3-5-8-22/h3-15,17,26H,2,16,18-19H2,1H3.
What are the key properties of 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(4-ethoxyphenyl)methyl]ethanamine?
2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(4-ethoxyphenyl)methyl]ethanamine has a molecular weight of 450.56 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(4-ethoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 164625863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).