2-[[1-(benzenesulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]-3-methylpyridine-4-carboxylic acid

C23H17F3N2O4S — CID 126507064

IUPAC2-[[1-(benzenesulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]-3-methylpyridine-4-carboxylic acid
SMILESCc1c(C(=O)O)ccnc1Cc1cc2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H17F3N2O4S/c1-14-19(22(29)30)9-10-27-20(14)13-17-12-15-11-16(23(24,25)26)7-8-21(15)28(17)33(31,32)18-5-3-2-4-6-18/h2-12H,13H2,1H3,(H,29,30)
InChIKeyAMCVOGPPVWOLFA-UHFFFAOYSA-N
MW474.46 g/mol
LogP4.89
Rot. Bonds5

About 2-[[1-(benzenesulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]-3-methylpyridine-4-carboxylic acid

2-[[1-(benzenesulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]-3-methylpyridine-4-carboxylic acid (PubChem CID 126507064) has the molecular formula C23H17F3N2O4S and a molecular weight of 474.46 g/mol. Its IUPAC name is 2-[[1-(benzenesulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]-3-methylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[1-(benzenesulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]-3-methylpyridine-4-carboxylic acid
PubChem CID126507064
Molecular FormulaC23H17F3N2O4S
Molecular Weight474.46 g/mol
Exact Mass474.09
IUPAC Name2-[[1-(benzenesulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]-3-methylpyridine-4-carboxylic acid
SMILESCc1c(C(=O)O)ccnc1Cc1cc2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H17F3N2O4S/c1-14-19(22(29)30)9-10-27-20(14)13-17-12-15-11-16(23(24,25)26)7-8-21(15)28(17)33(31,32)18-5-3-2-4-6-18/h2-12H,13H2,1H3,(H,29,30)
InChIKeyAMCVOGPPVWOLFA-UHFFFAOYSA-N
XLogP4.89
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.46
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 1-(benzenesulfonyl)-1H-indole-3-carboxylate
CID 3829008
Anthranilic acid deriv., 20
CID 25263374
Anthranilic acid deriv., 23
CID 25263377
Anthranilic acid deriv., 26
CID 25263380
Anthranilic acid deriv., 29
CID 25263383
2-(Carbazole-9-sulfonyl)-benzoic acid
CID 44393734
3-{1-[2-(4-Fluoro-benzenesulfonylamino)-ethyl]-2-methyl-3-pyridin-3-ylmethyl-1H-indol-5-yl}-propionic acid
CID 10323516
3-{1-[2-(4-Fluoro-benzenesulfonylamino)-ethyl]-3-methyl-2-pyridin-4-ylmethyl-1H-indol-5-yl}-propionic acid
CID 44404186
(R)-2-(3-(4-fluoro-N-methylphenylsulfonamido)-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl)acetic acid
CID 45272700
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylic acid;hydrochloride
CID 130302628
(Z)-1-(4-Amino-2-fluorobut-2-en-1-yl)-3-(3-(N,N-dimethylsulfamoyl)phenyl)-2-methyl-1H-indole-5-carboxylic acid
CID 130302629
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-6-carboxylic acid;hydrochloride
CID 140959818

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(benzenesulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]-3-methylpyridine-4-carboxylic acid?
The IUPAC name of 2-[[1-(benzenesulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]-3-methylpyridine-4-carboxylic acid (CID 126507064) is 2-[[1-(benzenesulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]-3-methylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[1-(benzenesulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]-3-methylpyridine-4-carboxylic acid?
The canonical SMILES for 2-[[1-(benzenesulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]-3-methylpyridine-4-carboxylic acid is Cc1c(C(=O)O)ccnc1Cc1cc2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[1-(benzenesulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]-3-methylpyridine-4-carboxylic acid?
The InChIKey is AMCVOGPPVWOLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O4S/c1-14-19(22(29)30)9-10-27-20(14)13-17-12-15-11-16(23(24,25)26)7-8-21(15)28(17)33(31,32)18-5-3-2-4-6-18/h2-12H,13H2,1H3,(H,29,30).
What are the key properties of 2-[[1-(benzenesulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]-3-methylpyridine-4-carboxylic acid?
2-[[1-(benzenesulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]-3-methylpyridine-4-carboxylic acid has a molecular weight of 474.46 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(benzenesulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]-3-methylpyridine-4-carboxylic acid is sourced from PubChem (CID 126507064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).