2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid

C20H18F3NO4S — CID 23627404

IUPAC2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2ccccc2n1Cc1ccc(S(C)(=O)=O)cc1C(F)(F)F
InChIInChI=1S/C20H18F3NO4S/c1-12-16(10-19(25)26)15-5-3-4-6-18(15)24(12)11-13-7-8-14(29(2,27)28)9-17(13)20(21,22)23/h3-9H,10-11H2,1-2H3,(H,25,26)
InChIKeyKYXARNZCIFRLKE-UHFFFAOYSA-N
MW425.43 g/mol
LogP4.05
Rot. Bonds5

About 2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid

2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid (PubChem CID 23627404) has the molecular formula C20H18F3NO4S and a molecular weight of 425.43 g/mol. Its IUPAC name is 2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid
PubChem CID23627404
Molecular FormulaC20H18F3NO4S
Molecular Weight425.43 g/mol
Exact Mass425.09
IUPAC Name2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2ccccc2n1Cc1ccc(S(C)(=O)=O)cc1C(F)(F)F
InChIInChI=1S/C20H18F3NO4S/c1-12-16(10-19(25)26)15-5-3-4-6-18(15)24(12)11-13-7-8-14(29(2,27)28)9-17(13)20(21,22)23/h3-9H,10-11H2,1-2H3,(H,25,26)
InChIKeyKYXARNZCIFRLKE-UHFFFAOYSA-N
XLogP4.05
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

MK-7246
CID 45268455
((1R)-6-Fluoro-8-(methylsulfonyl)-9-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetic acid
CID 11488860
2-((R)-6-fluoro-8-(methylsulfonyl)-9-((S)-1-phenylethyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetic acid
CID 52941281
2-((R)-6-fluoro-9-((S)-1-(4-fluorophenyl)ethyl)-8-(methylsulfonyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetic acid
CID 52944928
L 670596
CID 129360
[(1S)-6-fluoro-8-(methylsulfonyl)-9-{(1R)-1-[4-(trifluoromethyl)phenyl]ethyl}-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid
CID 134823954
2-[(7R)-3,4-difluoro-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 53319320
2-[(9S)-3-fluoro-1-methylsulfonyl-10-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
CID 145970031
2-(7-fluoro-5-methylsulfonyl-4-naphthalen-2-ylsulfanyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl)acetic acid
CID 10276868
[5-Fluoro-2-methyl-1-(toluene-4-sulfonyl)-1H-indol-3-yl]-acetic acid
CID 11245359
[1-(Butane-1-sulfonyl)-5-fluoro-2-methyl-1H-indol-3-yl]-acetic acid
CID 11301859
[5-(4-Methanesulfonyl-phenyl)-2-methyl-1-(4-trifluoromethyl-phenyl)-1H-pyrrol-3-yl]-acetic acid
CID 11328054

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid?
The IUPAC name of 2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid (CID 23627404) is 2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid is Cc1c(CC(=O)O)c2ccccc2n1Cc1ccc(S(C)(=O)=O)cc1C(F)(F)F.
What is the InChIKey of 2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid?
The InChIKey is KYXARNZCIFRLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO4S/c1-12-16(10-19(25)26)15-5-3-4-6-18(15)24(12)11-13-7-8-14(29(2,27)28)9-17(13)20(21,22)23/h3-9H,10-11H2,1-2H3,(H,25,26).
What are the key properties of 2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid?
2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid has a molecular weight of 425.43 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid is sourced from PubChem (CID 23627404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).