4-methoxy-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid

C23H18F3NO5S — CID 69213586

IUPAC4-methoxy-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
SMILESCOc1cccc2c1CC(C(=O)O)N2S(=O)(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H18F3NO5S/c1-32-21-7-3-6-19-18(21)13-20(22(28)29)27(19)33(30,31)17-10-8-14(9-11-17)15-4-2-5-16(12-15)23(24,25)26/h2-12,20H,13H2,1H3,(H,28,29)
InChIKeyHTMXSARYBJWXQH-UHFFFAOYSA-N
MW477.46 g/mol
LogP4.59
Rot. Bonds5

About 4-methoxy-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid

4-methoxy-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid (PubChem CID 69213586) has the molecular formula C23H18F3NO5S and a molecular weight of 477.46 g/mol. Its IUPAC name is 4-methoxy-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name4-methoxy-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
PubChem CID69213586
Molecular FormulaC23H18F3NO5S
Molecular Weight477.46 g/mol
Exact Mass477.09
IUPAC Name4-methoxy-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
SMILESCOc1cccc2c1CC(C(=O)O)N2S(=O)(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H18F3NO5S/c1-32-21-7-3-6-19-18(21)13-20(22(28)29)27(19)33(30,31)17-10-8-14(9-11-17)15-4-2-5-16(12-15)23(24,25)26/h2-12,20H,13H2,1H3,(H,28,29)
InChIKeyHTMXSARYBJWXQH-UHFFFAOYSA-N
XLogP4.59
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-tert-butylphenyl)sulfonyl-4-methoxy-2,3-dihydroindole-2-carboxylic acid
CID 66845754
methyl 4-[[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoate
CID 69208733
1-[4-[2-chloro-5-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 69213394
4-[2-[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethyl]benzoic acid
CID 69213495
tert-butyl 2-[[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoate
CID 69211988
(2S)-1-[4-(3-chlorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 69208495
2-methoxy-4-[3-(trifluoromethyl)phenyl]benzoic acid
CID 53227617
methyl 2-[2-methyl-4-[2-[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetate
CID 69213793
propan-2-yl 2-[2-[2-[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetate
CID 69213208
methyl 2-[3-chloro-4-[[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]phenyl]acetate
CID 69212841
methyl 4-(2-fluorophenoxy)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate
CID 121143025
methyl 2-[4-[2-[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]propanoate
CID 69213088

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 4-methoxy-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid (CID 69213586) is 4-methoxy-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 4-methoxy-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 4-methoxy-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid is COc1cccc2c1CC(C(=O)O)N2S(=O)(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-methoxy-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is HTMXSARYBJWXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3NO5S/c1-32-21-7-3-6-19-18(21)13-20(22(28)29)27(19)33(30,31)17-10-8-14(9-11-17)15-4-2-5-16(12-15)23(24,25)26/h2-12,20H,13H2,1H3,(H,28,29).
What are the key properties of 4-methoxy-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid?
4-methoxy-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 477.46 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 69213586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).