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

C24H20FNO5S — CID 11155231

IUPAC2-[5-fluoro-2,4-dimethyl-1-(4-phenoxyphenyl)sulfonylindol-3-yl]acetic acid
SMILESCc1c(F)ccc2c1c(CC(=O)O)c(C)n2S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H20FNO5S/c1-15-21(25)12-13-22-24(15)20(14-23(27)28)16(2)26(22)32(29,30)19-10-8-18(9-11-19)31-17-6-4-3-5-7-17/h3-13H,14H2,1-2H3,(H,27,28)
InChIKeyHQMRUWBLSCCPAT-UHFFFAOYSA-N
MW453.49 g/mol
LogP5.05
Rot. Bonds6

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

2-[5-fluoro-2,4-dimethyl-1-(4-phenoxyphenyl)sulfonylindol-3-yl]acetic acid (PubChem CID 11155231) has the molecular formula C24H20FNO5S and a molecular weight of 453.49 g/mol. Its IUPAC name is 2-[5-fluoro-2,4-dimethyl-1-(4-phenoxyphenyl)sulfonylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2,4-dimethyl-1-(4-phenoxyphenyl)sulfonylindol-3-yl]acetic acid
PubChem CID11155231
Molecular FormulaC24H20FNO5S
Molecular Weight453.49 g/mol
Exact Mass453.10
IUPAC Name2-[5-fluoro-2,4-dimethyl-1-(4-phenoxyphenyl)sulfonylindol-3-yl]acetic acid
SMILESCc1c(F)ccc2c1c(CC(=O)O)c(C)n2S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H20FNO5S/c1-15-21(25)12-13-22-24(15)20(14-23(27)28)16(2)26(22)32(29,30)19-10-8-18(9-11-19)31-17-6-4-3-5-7-17/h3-13H,14H2,1-2H3,(H,27,28)
InChIKeyHQMRUWBLSCCPAT-UHFFFAOYSA-N
XLogP5.05
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.49
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Indeglitazar
CID 11395145
(R)-2-(4-Phenoxy-benzenesulfonyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid
CID 10765874
[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
rac-2-(4-(but-2-ynyloxy)phenylsulfonamido)-3-(1-(2-fluorobenzyl)-5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid
CID 44592769
rac-2-(4-(but-2-ynyloxy)phenylsulfonamido)-3-(1-(3-fluorobenzyl)-5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid
CID 44592791
rac-2-(4-(but-2-ynyloxy)phenylsulfonamido)-3-(1-(4-fluorobenzyl)-5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid
CID 44592792
4-[5-Chloro-1-(4-methoxyphenyl)sulfonylindol-2-yl]butanoic acid
CID 68676633
3-[6-[3-(Difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]propanoic acid
CID 154641330

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2,4-dimethyl-1-(4-phenoxyphenyl)sulfonylindol-3-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2,4-dimethyl-1-(4-phenoxyphenyl)sulfonylindol-3-yl]acetic acid (CID 11155231) is 2-[5-fluoro-2,4-dimethyl-1-(4-phenoxyphenyl)sulfonylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2,4-dimethyl-1-(4-phenoxyphenyl)sulfonylindol-3-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2,4-dimethyl-1-(4-phenoxyphenyl)sulfonylindol-3-yl]acetic acid is Cc1c(F)ccc2c1c(CC(=O)O)c(C)n2S(=O)(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-[5-fluoro-2,4-dimethyl-1-(4-phenoxyphenyl)sulfonylindol-3-yl]acetic acid?
The InChIKey is HQMRUWBLSCCPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FNO5S/c1-15-21(25)12-13-22-24(15)20(14-23(27)28)16(2)26(22)32(29,30)19-10-8-18(9-11-19)31-17-6-4-3-5-7-17/h3-13H,14H2,1-2H3,(H,27,28).
What are the key properties of 2-[5-fluoro-2,4-dimethyl-1-(4-phenoxyphenyl)sulfonylindol-3-yl]acetic acid?
2-[5-fluoro-2,4-dimethyl-1-(4-phenoxyphenyl)sulfonylindol-3-yl]acetic acid has a molecular weight of 453.49 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2,4-dimethyl-1-(4-phenoxyphenyl)sulfonylindol-3-yl]acetic acid is sourced from PubChem (CID 11155231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).