2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(1H-indol-6-yl)phenoxy]acetic acid

C24H21FN2O5S — CID 46898637

IUPAC2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(1H-indol-6-yl)phenoxy]acetic acid
SMILESCN(Cc1ccc(OCC(=O)O)c(-c2ccc3cc[nH]c3c2)c1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H21FN2O5S/c1-27(33(30,31)20-7-5-19(25)6-8-20)14-16-2-9-23(32-15-24(28)29)21(12-16)18-4-3-17-10-11-26-22(17)13-18/h2-13,26H,14-15H2,1H3,(H,28,29)
InChIKeyKDESROQMVGJCQY-UHFFFAOYSA-N
MW468.51 g/mol
LogP4.26
Rot. Bonds8

About 2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(1H-indol-6-yl)phenoxy]acetic acid

2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(1H-indol-6-yl)phenoxy]acetic acid (PubChem CID 46898637) has the molecular formula C24H21FN2O5S and a molecular weight of 468.51 g/mol. Its IUPAC name is 2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(1H-indol-6-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(1H-indol-6-yl)phenoxy]acetic acid
PubChem CID46898637
Molecular FormulaC24H21FN2O5S
Molecular Weight468.51 g/mol
Exact Mass468.12
IUPAC Name2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(1H-indol-6-yl)phenoxy]acetic acid
SMILESCN(Cc1ccc(OCC(=O)O)c(-c2ccc3cc[nH]c3c2)c1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H21FN2O5S/c1-27(33(30,31)20-7-5-19(25)6-8-20)14-16-2-9-23(32-15-24(28)29)21(12-16)18-4-3-17-10-11-26-22(17)13-18/h2-13,26H,14-15H2,1H3,(H,28,29)
InChIKeyKDESROQMVGJCQY-UHFFFAOYSA-N
XLogP4.26
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(3-hydroxyphenyl)phenoxy]acetic acid
CID 67528252
2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(1-oxidopyridin-1-ium-3-yl)phenoxy]acetic acid
CID 67527728
2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-[5-(trifluoromethyl)-3-pyridinyl]phenoxy]acetic acid
CID 46898400
2-[2-(3,5-difluorophenyl)-4-[[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
CID 46899076
2-[4-[[(3-fluorophenyl)sulfonyl-methylamino]methyl]-2-(3-methylsulfonylphenyl)phenoxy]acetic acid
CID 67528281
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
CID 46898789
2-[2-(3-aminophenyl)-4-[[(3,4-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
CID 89025866
2-[2-(3-cyano-5-fluorophenyl)-4-[[(3,5-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
CID 46898178
4-fluoro-N-[[4-[(4-methoxyphenyl)methoxy]-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylbenzenesulfonamide
CID 66868532
2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]-2-(3-methylsulfonylphenyl)phenoxy]acetic acid
CID 46899250
2-[4-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-2-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 67527773
methyl 3-[4-[(4-fluorophenyl)methoxy]-3-(1H-indol-5-yl)phenyl]propanoate
CID 22559002

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(1H-indol-6-yl)phenoxy]acetic acid?
The IUPAC name of 2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(1H-indol-6-yl)phenoxy]acetic acid (CID 46898637) is 2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(1H-indol-6-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(1H-indol-6-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(1H-indol-6-yl)phenoxy]acetic acid is CN(Cc1ccc(OCC(=O)O)c(-c2ccc3cc[nH]c3c2)c1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(1H-indol-6-yl)phenoxy]acetic acid?
The InChIKey is KDESROQMVGJCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O5S/c1-27(33(30,31)20-7-5-19(25)6-8-20)14-16-2-9-23(32-15-24(28)29)21(12-16)18-4-3-17-10-11-26-22(17)13-18/h2-13,26H,14-15H2,1H3,(H,28,29).
What are the key properties of 2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(1H-indol-6-yl)phenoxy]acetic acid?
2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(1H-indol-6-yl)phenoxy]acetic acid has a molecular weight of 468.51 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(1H-indol-6-yl)phenoxy]acetic acid is sourced from PubChem (CID 46898637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).