ethyl 2-[3-[[3-[1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethyl]-4-(methylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate

C30H31F3N2O7S2 — CID 153422648

IUPACethyl 2-[3-[[3-[1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethyl]-4-(methylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(Cc2ccc(S(=O)(=O)NC)c(C(F)(F)COS(=O)(=O)c3ccc(C)cc3)c2)c2cc(F)ccc21
InChIInChI=1S/C30H31F3N2O7S2/c1-5-41-29(36)17-35-20(3)24(25-16-22(31)9-12-27(25)35)14-21-8-13-28(43(37,38)34-4)26(15-21)30(32,33)18-42-44(39,40)23-10-6-19(2)7-11-23/h6-13,15-16,34H,5,14,17-18H2,1-4H3
InChIKeyWRSJTVJASRBWLS-UHFFFAOYSA-N
MW652.71 g/mol
LogP4.96
Rot. Bonds12

About ethyl 2-[3-[[3-[1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethyl]-4-(methylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate

ethyl 2-[3-[[3-[1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethyl]-4-(methylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate (PubChem CID 153422648) has the molecular formula C30H31F3N2O7S2 and a molecular weight of 652.71 g/mol. Its IUPAC name is ethyl 2-[3-[[3-[1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethyl]-4-(methylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[[3-[1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethyl]-4-(methylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate
PubChem CID153422648
Molecular FormulaC30H31F3N2O7S2
Molecular Weight652.71 g/mol
Exact Mass652.15
IUPAC Nameethyl 2-[3-[[3-[1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethyl]-4-(methylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(Cc2ccc(S(=O)(=O)NC)c(C(F)(F)COS(=O)(=O)c3ccc(C)cc3)c2)c2cc(F)ccc21
InChIInChI=1S/C30H31F3N2O7S2/c1-5-41-29(36)17-35-20(3)24(25-16-22(31)9-12-27(25)35)14-21-8-13-28(43(37,38)34-4)26(15-21)30(32,33)18-42-44(39,40)23-10-6-19(2)7-11-23/h6-13,15-16,34H,5,14,17-18H2,1-4H3
InChIKeyWRSJTVJASRBWLS-UHFFFAOYSA-N
XLogP4.96
TPSA120.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.71
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[3-[1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethyl]-4-(methylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[[3-[1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethyl]-4-(methylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate (CID 153422648) is ethyl 2-[3-[[3-[1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethyl]-4-(methylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[[3-[1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethyl]-4-(methylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[[3-[1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethyl]-4-(methylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate is CCOC(=O)Cn1c(C)c(Cc2ccc(S(=O)(=O)NC)c(C(F)(F)COS(=O)(=O)c3ccc(C)cc3)c2)c2cc(F)ccc21.
What is the InChIKey of ethyl 2-[3-[[3-[1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethyl]-4-(methylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate?
The InChIKey is WRSJTVJASRBWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N2O7S2/c1-5-41-29(36)17-35-20(3)24(25-16-22(31)9-12-27(25)35)14-21-8-13-28(43(37,38)34-4)26(15-21)30(32,33)18-42-44(39,40)23-10-6-19(2)7-11-23/h6-13,15-16,34H,5,14,17-18H2,1-4H3.
What are the key properties of ethyl 2-[3-[[3-[1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethyl]-4-(methylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate?
ethyl 2-[3-[[3-[1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethyl]-4-(methylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate has a molecular weight of 652.71 g/mol, XLogP of 4.96, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[3-[1,1-difluoro-2-(4-methylphenyl)sulfonyloxyethyl]-4-(methylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate is sourced from PubChem (CID 153422648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).