3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxylic acid

C26H24N2O6S — CID 15104475

IUPAC3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxylic acid
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(C(=O)O)cc12
InChIInChI=1S/C26H24N2O6S/c1-16-6-4-5-7-24(16)35(32,33)27-25(29)18-9-8-17(23(14-18)34-3)12-20-15-28(2)22-11-10-19(26(30)31)13-21(20)22/h4-11,13-15H,12H2,1-3H3,(H,27,29)(H,30,31)
InChIKeyAFICSKUUQIHARB-UHFFFAOYSA-N
MW492.55 g/mol
LogP3.90
Rot. Bonds7

About 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxylic acid

3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxylic acid (PubChem CID 15104475) has the molecular formula C26H24N2O6S and a molecular weight of 492.55 g/mol. Its IUPAC name is 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxylic acid
PubChem CID15104475
Molecular FormulaC26H24N2O6S
Molecular Weight492.55 g/mol
Exact Mass492.14
IUPAC Name3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxylic acid
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(C(=O)O)cc12
InChIInChI=1S/C26H24N2O6S/c1-16-6-4-5-7-24(16)35(32,33)27-25(29)18-9-8-17(23(14-18)34-3)12-20-15-28(2)22-11-10-19(26(30)31)13-21(20)22/h4-11,13-15H,12H2,1-3H3,(H,27,29)(H,30,31)
InChIKeyAFICSKUUQIHARB-UHFFFAOYSA-N
XLogP3.90
TPSA114.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-methoxy-4-[(1-methylindol-3-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide
CID 91803930
3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-(4-propylpiperidin-1-yl)indole-5-carboxamide
CID 14948500
3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-(2-methylheptyl)indole-5-carboxamide
CID 10461264
3-methoxy-4-[[1-methyl-5-[2-methyl-3-oxo-3-(propylamino)propyl]indol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide
CID 14882632
potassium cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate
CID 11181062
3-methoxy-4-[[1-methyl-5-[(Z)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]indol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide
CID 19870554
calcium cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate
CID 23365845
3-methoxy-4-[[1-methyl-5-[(E)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]indol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide
CID 14882630
(1-deuteriocyclopentyl) N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate
CID 25192646
sodium;cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate;hydride
CID 173138650
3-methoxy-4-[[1-methyl-5-[2-methyl-3-oxo-3-(pentylamino)propyl]indol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide
CID 14882561
(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl) N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate
CID 25191277

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxylic acid?
The IUPAC name of 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxylic acid (CID 15104475) is 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxylic acid.
What is the SMILES notation for 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxylic acid?
The canonical SMILES for 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxylic acid is COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(C(=O)O)cc12.
What is the InChIKey of 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxylic acid?
The InChIKey is AFICSKUUQIHARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O6S/c1-16-6-4-5-7-24(16)35(32,33)27-25(29)18-9-8-17(23(14-18)34-3)12-20-15-28(2)22-11-10-19(26(30)31)13-21(20)22/h4-11,13-15H,12H2,1-3H3,(H,27,29)(H,30,31).
What are the key properties of 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxylic acid?
3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxylic acid has a molecular weight of 492.55 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxylic acid is sourced from PubChem (CID 15104475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).