ethyl 3-(4-fluoro-2-methylphenyl)-3-[7-(methanesulfonamido)-1H-indol-3-yl]propanoate

C21H23FN2O4S — CID 58364566

IUPACethyl 3-(4-fluoro-2-methylphenyl)-3-[7-(methanesulfonamido)-1H-indol-3-yl]propanoate
SMILESCCOC(=O)CC(c1ccc(F)cc1C)c1c[nH]c2c(NS(C)(=O)=O)cccc12
InChIInChI=1S/C21H23FN2O4S/c1-4-28-20(25)11-17(15-9-8-14(22)10-13(15)2)18-12-23-21-16(18)6-5-7-19(21)24-29(3,26)27/h5-10,12,17,23-24H,4,11H2,1-3H3
InChIKeyDIODUSMLABPYRA-UHFFFAOYSA-N
MW418.49 g/mol
LogP4.07
Rot. Bonds7

About ethyl 3-(4-fluoro-2-methylphenyl)-3-[7-(methanesulfonamido)-1H-indol-3-yl]propanoate

ethyl 3-(4-fluoro-2-methylphenyl)-3-[7-(methanesulfonamido)-1H-indol-3-yl]propanoate (PubChem CID 58364566) has the molecular formula C21H23FN2O4S and a molecular weight of 418.49 g/mol. Its IUPAC name is ethyl 3-(4-fluoro-2-methylphenyl)-3-[7-(methanesulfonamido)-1H-indol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-(4-fluoro-2-methylphenyl)-3-[7-(methanesulfonamido)-1H-indol-3-yl]propanoate
PubChem CID58364566
Molecular FormulaC21H23FN2O4S
Molecular Weight418.49 g/mol
Exact Mass418.14
IUPAC Nameethyl 3-(4-fluoro-2-methylphenyl)-3-[7-(methanesulfonamido)-1H-indol-3-yl]propanoate
SMILESCCOC(=O)CC(c1ccc(F)cc1C)c1c[nH]c2c(NS(C)(=O)=O)cccc12
InChIInChI=1S/C21H23FN2O4S/c1-4-28-20(25)11-17(15-9-8-14(22)10-13(15)2)18-12-23-21-16(18)6-5-7-19(21)24-29(3,26)27/h5-10,12,17,23-24H,4,11H2,1-3H3
InChIKeyDIODUSMLABPYRA-UHFFFAOYSA-N
XLogP4.07
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 3-(4-fluoro-2-methylphenyl)-3-[7-(methanesulfonamido)-1H-indol-3-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluoro-2-methylphenyl)-3-[7-(methanesulfonamido)-1H-indol-3-yl]propanoate?
The IUPAC name of ethyl 3-(4-fluoro-2-methylphenyl)-3-[7-(methanesulfonamido)-1H-indol-3-yl]propanoate (CID 58364566) is ethyl 3-(4-fluoro-2-methylphenyl)-3-[7-(methanesulfonamido)-1H-indol-3-yl]propanoate.
What is the SMILES notation for ethyl 3-(4-fluoro-2-methylphenyl)-3-[7-(methanesulfonamido)-1H-indol-3-yl]propanoate?
The canonical SMILES for ethyl 3-(4-fluoro-2-methylphenyl)-3-[7-(methanesulfonamido)-1H-indol-3-yl]propanoate is CCOC(=O)CC(c1ccc(F)cc1C)c1c[nH]c2c(NS(C)(=O)=O)cccc12.
What is the InChIKey of ethyl 3-(4-fluoro-2-methylphenyl)-3-[7-(methanesulfonamido)-1H-indol-3-yl]propanoate?
The InChIKey is DIODUSMLABPYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4S/c1-4-28-20(25)11-17(15-9-8-14(22)10-13(15)2)18-12-23-21-16(18)6-5-7-19(21)24-29(3,26)27/h5-10,12,17,23-24H,4,11H2,1-3H3.
What are the key properties of ethyl 3-(4-fluoro-2-methylphenyl)-3-[7-(methanesulfonamido)-1H-indol-3-yl]propanoate?
ethyl 3-(4-fluoro-2-methylphenyl)-3-[7-(methanesulfonamido)-1H-indol-3-yl]propanoate has a molecular weight of 418.49 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluoro-2-methylphenyl)-3-[7-(methanesulfonamido)-1H-indol-3-yl]propanoate is sourced from PubChem (CID 58364566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).