[2-[3-[[3-(butylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[[3-(propylsulfamoyl)phenyl]methyl]indol-1-yl]acetate

C43H46F2N4O7S2 — CID 91588014

IUPAC[2-[3-[[3-(butylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[[3-(propylsulfamoyl)phenyl]methyl]indol-1-yl]acetate
SMILESCCCCNS(=O)(=O)c1cccc(Cc2c(C)n(CC(=O)OC(=O)Cn3c(C)c(Cc4cccc(S(=O)(=O)NCCC)c4)c4cc(F)ccc43)c3ccc(F)cc23)c1
InChIInChI=1S/C43H46F2N4O7S2/c1-5-7-19-47-58(54,55)35-13-9-11-31(21-35)23-37-29(4)49(41-17-15-33(45)25-39(37)41)27-43(51)56-42(50)26-48-28(3)36(38-24-32(44)14-16-40(38)48)22-30-10-8-12-34(20-30)57(52,53)46-18-6-2/h8-17,20-21,24-25,46-47H,5-7,18-19,22-23,26-27H2,1-4H3
InChIKeyXEZFCFPYAJRGMI-UHFFFAOYSA-N
MW832.99 g/mol
LogP7.21
Rot. Bonds17

About [2-[3-[[3-(butylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[[3-(propylsulfamoyl)phenyl]methyl]indol-1-yl]acetate

[2-[3-[[3-(butylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[[3-(propylsulfamoyl)phenyl]methyl]indol-1-yl]acetate (PubChem CID 91588014) has the molecular formula C43H46F2N4O7S2 and a molecular weight of 832.99 g/mol. Its IUPAC name is [2-[3-[[3-(butylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[[3-(propylsulfamoyl)phenyl]methyl]indol-1-yl]acetate.

Molecular Properties

Compound Name[2-[3-[[3-(butylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[[3-(propylsulfamoyl)phenyl]methyl]indol-1-yl]acetate
PubChem CID91588014
Molecular FormulaC43H46F2N4O7S2
Molecular Weight832.99 g/mol
Exact Mass832.28
IUPAC Name[2-[3-[[3-(butylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[[3-(propylsulfamoyl)phenyl]methyl]indol-1-yl]acetate
SMILESCCCCNS(=O)(=O)c1cccc(Cc2c(C)n(CC(=O)OC(=O)Cn3c(C)c(Cc4cccc(S(=O)(=O)NCCC)c4)c4cc(F)ccc43)c3ccc(F)cc23)c1
InChIInChI=1S/C43H46F2N4O7S2/c1-5-7-19-47-58(54,55)35-13-9-11-31(21-35)23-37-29(4)49(41-17-15-33(45)25-39(37)41)27-43(51)56-42(50)26-48-28(3)36(38-24-32(44)14-16-40(38)48)22-30-10-8-12-34(20-30)57(52,53)46-18-6-2/h8-17,20-21,24-25,46-47H,5-7,18-19,22-23,26-27H2,1-4H3
InChIKeyXEZFCFPYAJRGMI-UHFFFAOYSA-N
XLogP7.21
TPSA145.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.99
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[[3-(butylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[[3-(propylsulfamoyl)phenyl]methyl]indol-1-yl]acetate?
The IUPAC name of [2-[3-[[3-(butylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[[3-(propylsulfamoyl)phenyl]methyl]indol-1-yl]acetate (CID 91588014) is [2-[3-[[3-(butylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[[3-(propylsulfamoyl)phenyl]methyl]indol-1-yl]acetate.
What is the SMILES notation for [2-[3-[[3-(butylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[[3-(propylsulfamoyl)phenyl]methyl]indol-1-yl]acetate?
The canonical SMILES for [2-[3-[[3-(butylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[[3-(propylsulfamoyl)phenyl]methyl]indol-1-yl]acetate is CCCCNS(=O)(=O)c1cccc(Cc2c(C)n(CC(=O)OC(=O)Cn3c(C)c(Cc4cccc(S(=O)(=O)NCCC)c4)c4cc(F)ccc43)c3ccc(F)cc23)c1.
What is the InChIKey of [2-[3-[[3-(butylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[[3-(propylsulfamoyl)phenyl]methyl]indol-1-yl]acetate?
The InChIKey is XEZFCFPYAJRGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46F2N4O7S2/c1-5-7-19-47-58(54,55)35-13-9-11-31(21-35)23-37-29(4)49(41-17-15-33(45)25-39(37)41)27-43(51)56-42(50)26-48-28(3)36(38-24-32(44)14-16-40(38)48)22-30-10-8-12-34(20-30)57(52,53)46-18-6-2/h8-17,20-21,24-25,46-47H,5-7,18-19,22-23,26-27H2,1-4H3.
What are the key properties of [2-[3-[[3-(butylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[[3-(propylsulfamoyl)phenyl]methyl]indol-1-yl]acetate?
[2-[3-[[3-(butylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[[3-(propylsulfamoyl)phenyl]methyl]indol-1-yl]acetate has a molecular weight of 832.99 g/mol, XLogP of 7.21, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[[3-(butylsulfamoyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[[3-(propylsulfamoyl)phenyl]methyl]indol-1-yl]acetate is sourced from PubChem (CID 91588014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).