N-[(4-fluorophenyl)methyl]-2-[2-[1-(4-methylphenyl)sulfonylindol-4-yl]oxyethoxy]ethanamine

C26H27FN2O4S — CID 5093561

IUPACN-[(4-fluorophenyl)methyl]-2-[2-[1-(4-methylphenyl)sulfonylindol-4-yl]oxyethoxy]ethanamine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(OCCOCCNCc4ccc(F)cc4)cccc32)cc1
InChIInChI=1S/C26H27FN2O4S/c1-20-5-11-23(12-6-20)34(30,31)29-15-13-24-25(29)3-2-4-26(24)33-18-17-32-16-14-28-19-21-7-9-22(27)10-8-21/h2-13,15,28H,14,16-19H2,1H3
InChIKeyGDLPSJUKKQLBAU-UHFFFAOYSA-N
MW482.58 g/mol
LogP4.51
Rot. Bonds11

About N-[(4-fluorophenyl)methyl]-2-[2-[1-(4-methylphenyl)sulfonylindol-4-yl]oxyethoxy]ethanamine

N-[(4-fluorophenyl)methyl]-2-[2-[1-(4-methylphenyl)sulfonylindol-4-yl]oxyethoxy]ethanamine (PubChem CID 5093561) has the molecular formula C26H27FN2O4S and a molecular weight of 482.58 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[2-[1-(4-methylphenyl)sulfonylindol-4-yl]oxyethoxy]ethanamine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[2-[1-(4-methylphenyl)sulfonylindol-4-yl]oxyethoxy]ethanamine
PubChem CID5093561
Molecular FormulaC26H27FN2O4S
Molecular Weight482.58 g/mol
Exact Mass482.17
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[2-[1-(4-methylphenyl)sulfonylindol-4-yl]oxyethoxy]ethanamine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(OCCOCCNCc4ccc(F)cc4)cccc32)cc1
InChIInChI=1S/C26H27FN2O4S/c1-20-5-11-23(12-6-20)34(30,31)29-15-13-24-25(29)3-2-4-26(24)33-18-17-32-16-14-28-19-21-7-9-22(27)10-8-21/h2-13,15,28H,14,16-19H2,1H3
InChIKeyGDLPSJUKKQLBAU-UHFFFAOYSA-N
XLogP4.51
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.51
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 N-[(4-fluorophenyl)methyl]-2-[2-[1-(4-methylphenyl)sulfonylindol-4-yl]oxyethoxy]ethanamine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[2-[1-(4-methylphenyl)sulfonylindol-4-yl]oxyethoxy]ethanamine (CID 5093561) is N-[(4-fluorophenyl)methyl]-2-[2-[1-(4-methylphenyl)sulfonylindol-4-yl]oxyethoxy]ethanamine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[2-[1-(4-methylphenyl)sulfonylindol-4-yl]oxyethoxy]ethanamine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[2-[1-(4-methylphenyl)sulfonylindol-4-yl]oxyethoxy]ethanamine is Cc1ccc(S(=O)(=O)n2ccc3c(OCCOCCNCc4ccc(F)cc4)cccc32)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[2-[1-(4-methylphenyl)sulfonylindol-4-yl]oxyethoxy]ethanamine?
The InChIKey is GDLPSJUKKQLBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O4S/c1-20-5-11-23(12-6-20)34(30,31)29-15-13-24-25(29)3-2-4-26(24)33-18-17-32-16-14-28-19-21-7-9-22(27)10-8-21/h2-13,15,28H,14,16-19H2,1H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[2-[1-(4-methylphenyl)sulfonylindol-4-yl]oxyethoxy]ethanamine?
N-[(4-fluorophenyl)methyl]-2-[2-[1-(4-methylphenyl)sulfonylindol-4-yl]oxyethoxy]ethanamine has a molecular weight of 482.58 g/mol, XLogP of 4.51, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[2-[1-(4-methylphenyl)sulfonylindol-4-yl]oxyethoxy]ethanamine is sourced from PubChem (CID 5093561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).