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

C24H24N2O4S — CID 164619210

IUPAC2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(4-methoxyphenyl)methyl]ethanamine
SMILESCOc1ccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H24N2O4S/c1-29-20-12-10-19(11-13-20)18-25-15-17-30-24-9-5-8-23-22(24)14-16-26(23)31(27,28)21-6-3-2-4-7-21/h2-14,16,25H,15,17-18H2,1H3
InChIKeyMLRJTPPRQGQUPO-UHFFFAOYSA-N
MW436.53 g/mol
LogP4.06
Rot. Bonds9

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

2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(4-methoxyphenyl)methyl]ethanamine (PubChem CID 164619210) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(4-methoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(4-methoxyphenyl)methyl]ethanamine
PubChem CID164619210
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC Name2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(4-methoxyphenyl)methyl]ethanamine
SMILESCOc1ccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H24N2O4S/c1-29-20-12-10-19(11-13-20)18-25-15-17-30-24-9-5-8-23-22(24)14-16-26(23)31(27,28)21-6-3-2-4-7-21/h2-14,16,25H,15,17-18H2,1H3
InChIKeyMLRJTPPRQGQUPO-UHFFFAOYSA-N
XLogP4.06
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.06
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-methoxyphenyl)methyl]ethanamine?
The IUPAC name of 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(4-methoxyphenyl)methyl]ethanamine (CID 164619210) is 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(4-methoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(4-methoxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(4-methoxyphenyl)methyl]ethanamine is COc1ccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(4-methoxyphenyl)methyl]ethanamine?
The InChIKey is MLRJTPPRQGQUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4S/c1-29-20-12-10-19(11-13-20)18-25-15-17-30-24-9-5-8-23-22(24)14-16-26(23)31(27,28)21-6-3-2-4-7-21/h2-14,16,25H,15,17-18H2,1H3.
What are the key properties of 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(4-methoxyphenyl)methyl]ethanamine?
2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(4-methoxyphenyl)methyl]ethanamine has a molecular weight of 436.53 g/mol, XLogP of 4.06, 9 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-methoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 164619210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).