fluoro 2-ethoxy-3-[4-[3-(5-methylsulfanyloxyindol-1-yl)propylamino]phenyl]propanoate

C23H27FN2O4S — CID 143039513

IUPACfluoro 2-ethoxy-3-[4-[3-(5-methylsulfanyloxyindol-1-yl)propylamino]phenyl]propanoate
SMILESCCOC(Cc1ccc(NCCCn2ccc3cc(OSC)ccc32)cc1)C(=O)OF
InChIInChI=1S/C23H27FN2O4S/c1-3-28-22(23(27)29-24)15-17-5-7-19(8-6-17)25-12-4-13-26-14-11-18-16-20(30-31-2)9-10-21(18)26/h5-11,14,16,22,25H,3-4,12-13,15H2,1-2H3
InChIKeyCVRXQDJMHCMYTM-UHFFFAOYSA-N
MW446.54 g/mol
LogP5.18
Rot. Bonds12

About fluoro 2-ethoxy-3-[4-[3-(5-methylsulfanyloxyindol-1-yl)propylamino]phenyl]propanoate

fluoro 2-ethoxy-3-[4-[3-(5-methylsulfanyloxyindol-1-yl)propylamino]phenyl]propanoate (PubChem CID 143039513) has the molecular formula C23H27FN2O4S and a molecular weight of 446.54 g/mol. Its IUPAC name is fluoro 2-ethoxy-3-[4-[3-(5-methylsulfanyloxyindol-1-yl)propylamino]phenyl]propanoate.

Molecular Properties

Compound Namefluoro 2-ethoxy-3-[4-[3-(5-methylsulfanyloxyindol-1-yl)propylamino]phenyl]propanoate
PubChem CID143039513
Molecular FormulaC23H27FN2O4S
Molecular Weight446.54 g/mol
Exact Mass446.17
IUPAC Namefluoro 2-ethoxy-3-[4-[3-(5-methylsulfanyloxyindol-1-yl)propylamino]phenyl]propanoate
SMILESCCOC(Cc1ccc(NCCCn2ccc3cc(OSC)ccc32)cc1)C(=O)OF
InChIInChI=1S/C23H27FN2O4S/c1-3-28-22(23(27)29-24)15-17-5-7-19(8-6-17)25-12-4-13-26-14-11-18-16-20(30-31-2)9-10-21(18)26/h5-11,14,16,22,25H,3-4,12-13,15H2,1-2H3
InChIKeyCVRXQDJMHCMYTM-UHFFFAOYSA-N
XLogP5.18
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.54
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of fluoro 2-ethoxy-3-[4-[3-(5-methylsulfanyloxyindol-1-yl)propylamino]phenyl]propanoate?
The IUPAC name of fluoro 2-ethoxy-3-[4-[3-(5-methylsulfanyloxyindol-1-yl)propylamino]phenyl]propanoate (CID 143039513) is fluoro 2-ethoxy-3-[4-[3-(5-methylsulfanyloxyindol-1-yl)propylamino]phenyl]propanoate.
What is the SMILES notation for fluoro 2-ethoxy-3-[4-[3-(5-methylsulfanyloxyindol-1-yl)propylamino]phenyl]propanoate?
The canonical SMILES for fluoro 2-ethoxy-3-[4-[3-(5-methylsulfanyloxyindol-1-yl)propylamino]phenyl]propanoate is CCOC(Cc1ccc(NCCCn2ccc3cc(OSC)ccc32)cc1)C(=O)OF.
What is the InChIKey of fluoro 2-ethoxy-3-[4-[3-(5-methylsulfanyloxyindol-1-yl)propylamino]phenyl]propanoate?
The InChIKey is CVRXQDJMHCMYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O4S/c1-3-28-22(23(27)29-24)15-17-5-7-19(8-6-17)25-12-4-13-26-14-11-18-16-20(30-31-2)9-10-21(18)26/h5-11,14,16,22,25H,3-4,12-13,15H2,1-2H3.
What are the key properties of fluoro 2-ethoxy-3-[4-[3-(5-methylsulfanyloxyindol-1-yl)propylamino]phenyl]propanoate?
fluoro 2-ethoxy-3-[4-[3-(5-methylsulfanyloxyindol-1-yl)propylamino]phenyl]propanoate has a molecular weight of 446.54 g/mol, XLogP of 5.18, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 2-ethoxy-3-[4-[3-(5-methylsulfanyloxyindol-1-yl)propylamino]phenyl]propanoate is sourced from PubChem (CID 143039513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).