1-[4-[2-chloro-5-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid

C22H15ClF3NO4S — CID 69213394

IUPAC1-[4-[2-chloro-5-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2N1S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C22H15ClF3NO4S/c23-18-10-7-15(22(24,25)26)12-17(18)13-5-8-16(9-6-13)32(30,31)27-19-4-2-1-3-14(19)11-20(27)21(28)29/h1-10,12,20H,11H2,(H,28,29)
InChIKeyFEFWDKNDPRIJFF-UHFFFAOYSA-N
MW481.88 g/mol
LogP5.23
Rot. Bonds4

About 1-[4-[2-chloro-5-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid

1-[4-[2-chloro-5-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid (PubChem CID 69213394) has the molecular formula C22H15ClF3NO4S and a molecular weight of 481.88 g/mol. Its IUPAC name is 1-[4-[2-chloro-5-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-[2-chloro-5-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
PubChem CID69213394
Molecular FormulaC22H15ClF3NO4S
Molecular Weight481.88 g/mol
Exact Mass481.04
IUPAC Name1-[4-[2-chloro-5-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2N1S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C22H15ClF3NO4S/c23-18-10-7-15(22(24,25)26)12-17(18)13-5-8-16(9-6-13)32(30,31)27-19-4-2-1-3-14(19)11-20(27)21(28)29/h1-10,12,20H,11H2,(H,28,29)
InChIKeyFEFWDKNDPRIJFF-UHFFFAOYSA-N
XLogP5.23
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.88
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 66845565
(2S)-1-[4-(3-chlorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 69208495
4-[[[(2S)-1-[4-[2-methyl-5-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoic acid
CID 69208740
(2S)-1-naphthalen-2-ylsulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 164640962
(2S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 66845806
(2R)-1-(4-acetamidophenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 70189180
4-[2-[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethyl]benzoic acid
CID 69213495
carbanide;[1-(4-phenylphenyl)sulfonyl-2,3-dihydroindole-2-carbonyl]azanide;yttrium
CID 59725843
4-methoxy-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 69213586
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 1-(3,4-dichlorophenyl)sulfonyl-2,3-dihydroindole-2-carboxylate
CID 66755963
2-[4-[2-[[(2S)-1-[4-(2-chloro-5-methylphenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethoxy]phenyl]acetic acid
CID 69212217

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-chloro-5-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 1-[4-[2-chloro-5-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid (CID 69213394) is 1-[4-[2-chloro-5-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[4-[2-chloro-5-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 1-[4-[2-chloro-5-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid is O=C(O)C1Cc2ccccc2N1S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2Cl)cc1.
What is the InChIKey of 1-[4-[2-chloro-5-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is FEFWDKNDPRIJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3NO4S/c23-18-10-7-15(22(24,25)26)12-17(18)13-5-8-16(9-6-13)32(30,31)27-19-4-2-1-3-14(19)11-20(27)21(28)29/h1-10,12,20H,11H2,(H,28,29).
What are the key properties of 1-[4-[2-chloro-5-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid?
1-[4-[2-chloro-5-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 481.88 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-chloro-5-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 69213394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).