2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(3,4-dimethoxyphenyl)methyl]ethanamine

C25H26N2O5S — CID 164625599

IUPAC2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(3,4-dimethoxyphenyl)methyl]ethanamine
SMILESCOc1ccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C25H26N2O5S/c1-30-24-12-11-19(17-25(24)31-2)18-26-14-16-32-23-10-6-9-22-21(23)13-15-27(22)33(28,29)20-7-4-3-5-8-20/h3-13,15,17,26H,14,16,18H2,1-2H3
InChIKeyMXCHZZBIUUARTL-UHFFFAOYSA-N
MW466.56 g/mol
LogP4.06
Rot. Bonds10

About 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(3,4-dimethoxyphenyl)methyl]ethanamine

2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(3,4-dimethoxyphenyl)methyl]ethanamine (PubChem CID 164625599) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(3,4-dimethoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(3,4-dimethoxyphenyl)methyl]ethanamine
PubChem CID164625599
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Name2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(3,4-dimethoxyphenyl)methyl]ethanamine
SMILESCOc1ccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C25H26N2O5S/c1-30-24-12-11-19(17-25(24)31-2)18-26-14-16-32-23-10-6-9-22-21(23)13-15-27(22)33(28,29)20-7-4-3-5-8-20/h3-13,15,17,26H,14,16,18H2,1-2H3
InChIKeyMXCHZZBIUUARTL-UHFFFAOYSA-N
XLogP4.06
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(3,4-dimethoxyphenyl)methyl]ethanamine?
The IUPAC name of 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(3,4-dimethoxyphenyl)methyl]ethanamine (CID 164625599) is 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(3,4-dimethoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(3,4-dimethoxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(3,4-dimethoxyphenyl)methyl]ethanamine is COc1ccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)cc1OC.
What is the InChIKey of 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(3,4-dimethoxyphenyl)methyl]ethanamine?
The InChIKey is MXCHZZBIUUARTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-30-24-12-11-19(17-25(24)31-2)18-26-14-16-32-23-10-6-9-22-21(23)13-15-27(22)33(28,29)20-7-4-3-5-8-20/h3-13,15,17,26H,14,16,18H2,1-2H3.
What are the key properties of 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(3,4-dimethoxyphenyl)methyl]ethanamine?
2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(3,4-dimethoxyphenyl)methyl]ethanamine has a molecular weight of 466.56 g/mol, XLogP of 4.06, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(3,4-dimethoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 164625599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).