5-methylsulfonyl-3-phenyl-1H-indole-2-carboxylic acid;3-phenyl-5-(trifluoromethyl)-1H-indole-2-carboxylic acid

C32H23F3N2O6S — CID 160646611

IUPAC5-methylsulfonyl-3-phenyl-1H-indole-2-carboxylic acid;3-phenyl-5-(trifluoromethyl)-1H-indole-2-carboxylic acid
SMILESCS(=O)(=O)c1ccc2[nH]c(C(=O)O)c(-c3ccccc3)c2c1.O=C(O)c1[nH]c2ccc(C(F)(F)F)cc2c1-c1ccccc1
InChIInChI=1S/C16H10F3NO2.C16H13NO4S/c17-16(18,19)10-6-7-12-11(8-10)13(14(20-12)15(21)22)9-4-2-1-3-5-9;1-22(20,21)11-7-8-13-12(9-11)14(15(17-13)16(18)19)10-5-3-2-4-6-10/h1-8,20H,(H,21,22);2-9,17H,1H3,(H,18,19)
InChIKeyRJWBHIUNLQKCRW-UHFFFAOYSA-N
MW620.61 g/mol
LogP7.49
Rot. Bonds5

About 5-methylsulfonyl-3-phenyl-1H-indole-2-carboxylic acid;3-phenyl-5-(trifluoromethyl)-1H-indole-2-carboxylic acid

5-methylsulfonyl-3-phenyl-1H-indole-2-carboxylic acid;3-phenyl-5-(trifluoromethyl)-1H-indole-2-carboxylic acid (PubChem CID 160646611) has the molecular formula C32H23F3N2O6S and a molecular weight of 620.61 g/mol. Its IUPAC name is 5-methylsulfonyl-3-phenyl-1H-indole-2-carboxylic acid;3-phenyl-5-(trifluoromethyl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-methylsulfonyl-3-phenyl-1H-indole-2-carboxylic acid;3-phenyl-5-(trifluoromethyl)-1H-indole-2-carboxylic acid
PubChem CID160646611
Molecular FormulaC32H23F3N2O6S
Molecular Weight620.61 g/mol
Exact Mass620.12
IUPAC Name5-methylsulfonyl-3-phenyl-1H-indole-2-carboxylic acid;3-phenyl-5-(trifluoromethyl)-1H-indole-2-carboxylic acid
SMILESCS(=O)(=O)c1ccc2[nH]c(C(=O)O)c(-c3ccccc3)c2c1.O=C(O)c1[nH]c2ccc(C(F)(F)F)cc2c1-c1ccccc1
InChIInChI=1S/C16H10F3NO2.C16H13NO4S/c17-16(18,19)10-6-7-12-11(8-10)13(14(20-12)15(21)22)9-4-2-1-3-5-9;1-22(20,21)11-7-8-13-12(9-11)14(15(17-13)16(18)19)10-5-3-2-4-6-10/h1-8,20H,(H,21,22);2-9,17H,1H3,(H,18,19)
InChIKeyRJWBHIUNLQKCRW-UHFFFAOYSA-N
XLogP7.49
TPSA140.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.61
LogP ≤ 57.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-3-phenyl-1H-indole-2-carboxylic acid;3-phenyl-5-(trifluoromethyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 5-methylsulfonyl-3-phenyl-1H-indole-2-carboxylic acid;3-phenyl-5-(trifluoromethyl)-1H-indole-2-carboxylic acid (CID 160646611) is 5-methylsulfonyl-3-phenyl-1H-indole-2-carboxylic acid;3-phenyl-5-(trifluoromethyl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-methylsulfonyl-3-phenyl-1H-indole-2-carboxylic acid;3-phenyl-5-(trifluoromethyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-methylsulfonyl-3-phenyl-1H-indole-2-carboxylic acid;3-phenyl-5-(trifluoromethyl)-1H-indole-2-carboxylic acid is CS(=O)(=O)c1ccc2[nH]c(C(=O)O)c(-c3ccccc3)c2c1.O=C(O)c1[nH]c2ccc(C(F)(F)F)cc2c1-c1ccccc1.
What is the InChIKey of 5-methylsulfonyl-3-phenyl-1H-indole-2-carboxylic acid;3-phenyl-5-(trifluoromethyl)-1H-indole-2-carboxylic acid?
The InChIKey is RJWBHIUNLQKCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO2.C16H13NO4S/c17-16(18,19)10-6-7-12-11(8-10)13(14(20-12)15(21)22)9-4-2-1-3-5-9;1-22(20,21)11-7-8-13-12(9-11)14(15(17-13)16(18)19)10-5-3-2-4-6-10/h1-8,20H,(H,21,22);2-9,17H,1H3,(H,18,19).
What are the key properties of 5-methylsulfonyl-3-phenyl-1H-indole-2-carboxylic acid;3-phenyl-5-(trifluoromethyl)-1H-indole-2-carboxylic acid?
5-methylsulfonyl-3-phenyl-1H-indole-2-carboxylic acid;3-phenyl-5-(trifluoromethyl)-1H-indole-2-carboxylic acid has a molecular weight of 620.61 g/mol, XLogP of 7.49, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-3-phenyl-1H-indole-2-carboxylic acid;3-phenyl-5-(trifluoromethyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 160646611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).