aniline;methyl 2-[5-fluoro-2-methyl-3-[[2-(phenylsulfamoyl)phenyl]methyl]indol-1-yl]acetate

C31H30FN3O4S — CID 158365819

IUPACaniline;methyl 2-[5-fluoro-2-methyl-3-[[2-(phenylsulfamoyl)phenyl]methyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)Nc2ccccc2)c2cc(F)ccc21.Nc1ccccc1
InChIInChI=1S/C25H23FN2O4S.C6H7N/c1-17-21(22-15-19(26)12-13-23(22)28(17)16-25(29)32-2)14-18-8-6-7-11-24(18)33(30,31)27-20-9-4-3-5-10-20;7-6-4-2-1-3-5-6/h3-13,15,27H,14,16H2,1-2H3;1-5H,7H2
InChIKeyGTZXIOFZACRYJS-UHFFFAOYSA-N
MW559.66 g/mol
LogP5.92
Rot. Bonds7

About aniline;methyl 2-[5-fluoro-2-methyl-3-[[2-(phenylsulfamoyl)phenyl]methyl]indol-1-yl]acetate

aniline;methyl 2-[5-fluoro-2-methyl-3-[[2-(phenylsulfamoyl)phenyl]methyl]indol-1-yl]acetate (PubChem CID 158365819) has the molecular formula C31H30FN3O4S and a molecular weight of 559.66 g/mol. Its IUPAC name is aniline;methyl 2-[5-fluoro-2-methyl-3-[[2-(phenylsulfamoyl)phenyl]methyl]indol-1-yl]acetate.

Molecular Properties

Compound Nameaniline;methyl 2-[5-fluoro-2-methyl-3-[[2-(phenylsulfamoyl)phenyl]methyl]indol-1-yl]acetate
PubChem CID158365819
Molecular FormulaC31H30FN3O4S
Molecular Weight559.66 g/mol
Exact Mass559.19
IUPAC Nameaniline;methyl 2-[5-fluoro-2-methyl-3-[[2-(phenylsulfamoyl)phenyl]methyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)Nc2ccccc2)c2cc(F)ccc21.Nc1ccccc1
InChIInChI=1S/C25H23FN2O4S.C6H7N/c1-17-21(22-15-19(26)12-13-23(22)28(17)16-25(29)32-2)14-18-8-6-7-11-24(18)33(30,31)27-20-9-4-3-5-10-20;7-6-4-2-1-3-5-6/h3-13,15,27H,14,16H2,1-2H3;1-5H,7H2
InChIKeyGTZXIOFZACRYJS-UHFFFAOYSA-N
XLogP5.92
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.66
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-[[2-(benzenesulfonyl)-4-chlorophenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate
CID 67043779
2-[3-[(2-butan-2-ylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 67159978
methyl 2-[5-fluoro-2-methyl-3-[(3-pyridin-2-ylsulfonylthiophen-2-yl)methyl]indol-1-yl]acetate
CID 67025766
methyl 2-[3-[[2-(benzenesulfonyl)-1,3-oxazol-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetate
CID 68761897
2-[3-[[2-(3,4-difluorophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 67159574
methyl 2-[5-fluoro-3-[[1-[(4-fluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-2-methylindol-1-yl]acetate
CID 67150812
2-[5-fluoro-3-[(2-methoxyphenyl)sulfamoyl]-2-methylindol-1-yl]acetic acid
CID 11417943
methyl 2-[5-fluoro-2-methyl-3-[[6-oxo-1-(pyridin-2-ylmethyl)pyridazin-3-yl]methyl]indol-1-yl]acetate
CID 67150745
2-[5-fluoro-2-methyl-3-(pyridin-3-ylsulfamoyl)indol-1-yl]acetic acid
CID 11314477
2-[3-[[2-(4-cyanophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 67159757
2-[5-fluoro-2-methyl-3-[(3-phenoxyphenyl)methyl]indol-1-yl]acetic acid
CID 67159554
methyl 2-[5-chloro-3-[(4-fluorophenyl)sulfonylamino]-2-methylindol-1-yl]acetate
CID 69397818

Frequently Asked Questions

What is the IUPAC name of aniline;methyl 2-[5-fluoro-2-methyl-3-[[2-(phenylsulfamoyl)phenyl]methyl]indol-1-yl]acetate?
The IUPAC name of aniline;methyl 2-[5-fluoro-2-methyl-3-[[2-(phenylsulfamoyl)phenyl]methyl]indol-1-yl]acetate (CID 158365819) is aniline;methyl 2-[5-fluoro-2-methyl-3-[[2-(phenylsulfamoyl)phenyl]methyl]indol-1-yl]acetate.
What is the SMILES notation for aniline;methyl 2-[5-fluoro-2-methyl-3-[[2-(phenylsulfamoyl)phenyl]methyl]indol-1-yl]acetate?
The canonical SMILES for aniline;methyl 2-[5-fluoro-2-methyl-3-[[2-(phenylsulfamoyl)phenyl]methyl]indol-1-yl]acetate is COC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)Nc2ccccc2)c2cc(F)ccc21.Nc1ccccc1.
What is the InChIKey of aniline;methyl 2-[5-fluoro-2-methyl-3-[[2-(phenylsulfamoyl)phenyl]methyl]indol-1-yl]acetate?
The InChIKey is GTZXIOFZACRYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O4S.C6H7N/c1-17-21(22-15-19(26)12-13-23(22)28(17)16-25(29)32-2)14-18-8-6-7-11-24(18)33(30,31)27-20-9-4-3-5-10-20;7-6-4-2-1-3-5-6/h3-13,15,27H,14,16H2,1-2H3;1-5H,7H2.
What are the key properties of aniline;methyl 2-[5-fluoro-2-methyl-3-[[2-(phenylsulfamoyl)phenyl]methyl]indol-1-yl]acetate?
aniline;methyl 2-[5-fluoro-2-methyl-3-[[2-(phenylsulfamoyl)phenyl]methyl]indol-1-yl]acetate has a molecular weight of 559.66 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;methyl 2-[5-fluoro-2-methyl-3-[[2-(phenylsulfamoyl)phenyl]methyl]indol-1-yl]acetate is sourced from PubChem (CID 158365819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).