2-[5-fluoro-3-[[2-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetic acid;methyl 2-[5-fluoro-3-[[2-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetate

C51H46F4N4O8S2 — CID 162128905

IUPAC2-[5-fluoro-3-[[2-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetic acid;methyl 2-[5-fluoro-3-[[2-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetate
SMILESCOC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)NCc2ccc(F)cc2)c2cc(F)ccc21.Cc1c(Cc2ccccc2S(=O)(=O)NCc2ccc(F)cc2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C26H24F2N2O4S.C25H22F2N2O4S/c1-17-22(23-14-21(28)11-12-24(23)30(17)16-26(31)34-2)13-19-5-3-4-6-25(19)35(32,33)29-15-18-7-9-20(27)10-8-18;1-16-21(22-13-20(27)10-11-23(22)29(16)15-25(30)31)12-18-4-2-3-5-24(18)34(32,33)28-14-17-6-8-19(26)9-7-17/h3-12,14,29H,13,15-16H2,1-2H3;2-11,13,28H,12,14-15H2,1H3,(H,30,31)
InChIKeyZIKDTSOIGBGTGX-UHFFFAOYSA-N
MW983.07 g/mol
LogP8.85
Rot. Bonds16

About 2-[5-fluoro-3-[[2-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetic acid;methyl 2-[5-fluoro-3-[[2-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetate

2-[5-fluoro-3-[[2-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetic acid;methyl 2-[5-fluoro-3-[[2-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetate (PubChem CID 162128905) has the molecular formula C51H46F4N4O8S2 and a molecular weight of 983.07 g/mol. Its IUPAC name is 2-[5-fluoro-3-[[2-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetic acid;methyl 2-[5-fluoro-3-[[2-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetate.

Molecular Properties

Compound Name2-[5-fluoro-3-[[2-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetic acid;methyl 2-[5-fluoro-3-[[2-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetate
PubChem CID162128905
Molecular FormulaC51H46F4N4O8S2
Molecular Weight983.07 g/mol
Exact Mass982.27
IUPAC Name2-[5-fluoro-3-[[2-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetic acid;methyl 2-[5-fluoro-3-[[2-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetate
SMILESCOC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)NCc2ccc(F)cc2)c2cc(F)ccc21.Cc1c(Cc2ccccc2S(=O)(=O)NCc2ccc(F)cc2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C26H24F2N2O4S.C25H22F2N2O4S/c1-17-22(23-14-21(28)11-12-24(23)30(17)16-26(31)34-2)13-19-5-3-4-6-25(19)35(32,33)29-15-18-7-9-20(27)10-8-18;1-16-21(22-13-20(27)10-11-23(22)29(16)15-25(30)31)12-18-4-2-3-5-24(18)34(32,33)28-14-17-6-8-19(26)9-7-17/h3-12,14,29H,13,15-16H2,1-2H3;2-11,13,28H,12,14-15H2,1H3,(H,30,31)
InChIKeyZIKDTSOIGBGTGX-UHFFFAOYSA-N
XLogP8.85
TPSA165.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.07
LogP ≤ 58.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[5-fluoro-3-[[2-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetic acid;methyl 2-[5-fluoro-3-[[2-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetate with MolForge

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

Launch Full Analysis

Related Compounds

Cay-10471
CID 11384493
[(3R)-3-{[(4-fluorophenyl)sulfonyl](methyl)amino}-1,2,3,4-tetrahydro-9H-carbazol-9-yl]acetic acid
CID 25817650
[3-((R)-4-Fluoro-benzenesulfonylamino)-1,2,3,4-tetrahydro-carbazol-9-yl]-acetic acid
CID 11545850
[6-(4-Fluoro-benzenesulfonylamino)-1,2,3,4-tetrahydro-carbazol-9-yl]-acetic acid
CID 44390242
2-[3-(1,1-Dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)-5-fluoro-2-methylindol-1-yl]acetic acid
CID 46890030
rac-{2-Methyl-3-[2-(3-methyl-butyl)-1,1-dioxo-2,3-dihydro-1H-1lambda*6*-benzo[d]isothiazol-3-yl]-indol-1-yl}-acetic acid
CID 46890089
[3-(2-Isopropyl-1,1-dioxo-2,3-dihydro-1h-1lambda6-benzo[d]isothiazol-3-yl)-2-methyl-indol-1-yl]-acetic acid
CID 46890134
2-[3-(1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)-2-methylindol-1-yl]acetic acid
CID 46890135
[3-(1-Benzenesulfonyl-1H-pyrrol-2-ylmethyl)-5-fluoro-2-methyl-indol-1-yl]-acetic acid
CID 11856120
2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-2-methylindol-1-yl]acetic acid
CID 46890178
2-[3-[(4-Fluorophenyl)sulfonyl-methylamino]carbazol-9-yl]acetic acid
CID 71450296
2-[3-[2-[(4-Fluorophenyl)sulfonyl-methylamino]ethyl]-2-methylindol-1-yl]acetic acid
CID 71459332

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-3-[[2-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetic acid;methyl 2-[5-fluoro-3-[[2-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetate?
The IUPAC name of 2-[5-fluoro-3-[[2-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetic acid;methyl 2-[5-fluoro-3-[[2-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetate (CID 162128905) is 2-[5-fluoro-3-[[2-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetic acid;methyl 2-[5-fluoro-3-[[2-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetate.
What is the SMILES notation for 2-[5-fluoro-3-[[2-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetic acid;methyl 2-[5-fluoro-3-[[2-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetate?
The canonical SMILES for 2-[5-fluoro-3-[[2-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetic acid;methyl 2-[5-fluoro-3-[[2-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetate is COC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)NCc2ccc(F)cc2)c2cc(F)ccc21.Cc1c(Cc2ccccc2S(=O)(=O)NCc2ccc(F)cc2)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[5-fluoro-3-[[2-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetic acid;methyl 2-[5-fluoro-3-[[2-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetate?
The InChIKey is ZIKDTSOIGBGTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N2O4S.C25H22F2N2O4S/c1-17-22(23-14-21(28)11-12-24(23)30(17)16-26(31)34-2)13-19-5-3-4-6-25(19)35(32,33)29-15-18-7-9-20(27)10-8-18;1-16-21(22-13-20(27)10-11-23(22)29(16)15-25(30)31)12-18-4-2-3-5-24(18)34(32,33)28-14-17-6-8-19(26)9-7-17/h3-12,14,29H,13,15-16H2,1-2H3;2-11,13,28H,12,14-15H2,1H3,(H,30,31).
What are the key properties of 2-[5-fluoro-3-[[2-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetic acid;methyl 2-[5-fluoro-3-[[2-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetate?
2-[5-fluoro-3-[[2-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetic acid;methyl 2-[5-fluoro-3-[[2-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetate has a molecular weight of 983.07 g/mol, XLogP of 8.85, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-3-[[2-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetic acid;methyl 2-[5-fluoro-3-[[2-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methylindol-1-yl]acetate is sourced from PubChem (CID 162128905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).