2-[5-fluoro-2-methyl-1-(4-phenoxyphenyl)sulfonylindol-3-yl]acetic acid

C23H18FNO5S — CID 11316595

IUPAC2-[5-fluoro-2-methyl-1-(4-phenoxyphenyl)sulfonylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H18FNO5S/c1-15-20(14-23(26)27)21-13-16(24)7-12-22(21)25(15)31(28,29)19-10-8-18(9-11-19)30-17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H,26,27)
InChIKeyRTNMYSVNTVYSFU-UHFFFAOYSA-N
MW439.46 g/mol
LogP4.75
Rot. Bonds6

About 2-[5-fluoro-2-methyl-1-(4-phenoxyphenyl)sulfonylindol-3-yl]acetic acid

2-[5-fluoro-2-methyl-1-(4-phenoxyphenyl)sulfonylindol-3-yl]acetic acid (PubChem CID 11316595) has the molecular formula C23H18FNO5S and a molecular weight of 439.46 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-1-(4-phenoxyphenyl)sulfonylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-methyl-1-(4-phenoxyphenyl)sulfonylindol-3-yl]acetic acid
PubChem CID11316595
Molecular FormulaC23H18FNO5S
Molecular Weight439.46 g/mol
Exact Mass439.09
IUPAC Name2-[5-fluoro-2-methyl-1-(4-phenoxyphenyl)sulfonylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H18FNO5S/c1-15-20(14-23(26)27)21-13-16(24)7-12-22(21)25(15)31(28,29)19-10-8-18(9-11-19)30-17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H,26,27)
InChIKeyRTNMYSVNTVYSFU-UHFFFAOYSA-N
XLogP4.75
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Indeglitazar
CID 11395145
(R)-3-(1H-Indol-3-yl)-2-(4-phenoxy-benzenesulfonylamino)-propionic acid
CID 10599048
(R)-2-(4-Phenoxy-benzenesulfonyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid
CID 10765874
[5-Fluoro-2-methyl-1-(toluene-4-sulfonyl)-1H-indol-3-yl]-acetic acid
CID 11245359
[5-Fluoro-1-(3-fluoro-benzenesulfonyl)-2-methyl-1H-indol-3-yl]-acetic acid
CID 11494321
[5-Fluoro-1-(4-fluoro-benzenesulfonyl)-2-methyl-1H-indol-3-yl]-acetic acid
CID 11537884
(1-Benzenesulfonyl-5-fluoro-2-methyl-1H-indol-3-yl)-acetic acid
CID 11573799
[5-Fluoro-1-(4-methoxy-benzenesulfonyl)-2-methyl-1H-indol-3-yl]-acetic acid
CID 11717784
rac-2-(4-(but-2-ynyloxy)phenylsulfonamido)-3-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)propanoic acid
CID 44592730
rac-3-(1-benzyl-5-methoxy-2-methyl-1H-indol-3-yl)-2-(4-(but-2-ynyloxy)phenylsulfonamido)propanoic acid
CID 44592731
rac-2-(4-(but-2-ynyloxy)phenylsulfonamido)-3-(5-methoxy-1-(3-methoxybenzyl)-2-methyl-1H-indol-3-yl)propanoic acid
CID 44592766
2-[(4-But-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid
CID 44592768

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-methyl-1-(4-phenoxyphenyl)sulfonylindol-3-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-methyl-1-(4-phenoxyphenyl)sulfonylindol-3-yl]acetic acid (CID 11316595) is 2-[5-fluoro-2-methyl-1-(4-phenoxyphenyl)sulfonylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-methyl-1-(4-phenoxyphenyl)sulfonylindol-3-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-methyl-1-(4-phenoxyphenyl)sulfonylindol-3-yl]acetic acid is Cc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-[5-fluoro-2-methyl-1-(4-phenoxyphenyl)sulfonylindol-3-yl]acetic acid?
The InChIKey is RTNMYSVNTVYSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FNO5S/c1-15-20(14-23(26)27)21-13-16(24)7-12-22(21)25(15)31(28,29)19-10-8-18(9-11-19)30-17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H,26,27).
What are the key properties of 2-[5-fluoro-2-methyl-1-(4-phenoxyphenyl)sulfonylindol-3-yl]acetic acid?
2-[5-fluoro-2-methyl-1-(4-phenoxyphenyl)sulfonylindol-3-yl]acetic acid has a molecular weight of 439.46 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-methyl-1-(4-phenoxyphenyl)sulfonylindol-3-yl]acetic acid is sourced from PubChem (CID 11316595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).