1,5-dimethyl-3-phenylindole-2-carboxylic acid;3-(2-fluorophenyl)-5-methylsulfonyl-1H-indole-2-carboxylic acid;3-(2-fluorophenyl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid

C49H36F5N3O8S — CID 159770648

IUPAC1,5-dimethyl-3-phenylindole-2-carboxylic acid;3-(2-fluorophenyl)-5-methylsulfonyl-1H-indole-2-carboxylic acid;3-(2-fluorophenyl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid
SMILESCS(=O)(=O)c1ccc2[nH]c(C(=O)O)c(-c3ccccc3F)c2c1.Cc1ccc2c(c1)c(-c1ccccc1)c(C(=O)O)n2C.O=C(O)c1[nH]c2ccc(C(F)(F)F)cc2c1-c1ccccc1F
InChIInChI=1S/C17H15NO2.C16H9F4NO2.C16H12FNO4S/c1-11-8-9-14-13(10-11)15(12-6-4-3-5-7-12)16(17(19)20)18(14)2;17-11-4-2-1-3-9(11)13-10-7-8(16(18,19)20)5-6-12(10)21-14(13)15(22)23;1-23(21,22)9-6-7-13-11(8-9)14(15(18-13)16(19)20)10-4-2-3-5-12(10)17/h3-10H,1-2H3,(H,19,20);1-7,21H,(H,22,23);2-8,18H,1H3,(H,19,20)
InChIKeyNGBKJIDXCJKSPW-UHFFFAOYSA-N
MW921.90 g/mol
LogP11.62
Rot. Bonds7

About 1,5-dimethyl-3-phenylindole-2-carboxylic acid;3-(2-fluorophenyl)-5-methylsulfonyl-1H-indole-2-carboxylic acid;3-(2-fluorophenyl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid

1,5-dimethyl-3-phenylindole-2-carboxylic acid;3-(2-fluorophenyl)-5-methylsulfonyl-1H-indole-2-carboxylic acid;3-(2-fluorophenyl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid (PubChem CID 159770648) has the molecular formula C49H36F5N3O8S and a molecular weight of 921.90 g/mol. Its IUPAC name is 1,5-dimethyl-3-phenylindole-2-carboxylic acid;3-(2-fluorophenyl)-5-methylsulfonyl-1H-indole-2-carboxylic acid;3-(2-fluorophenyl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name1,5-dimethyl-3-phenylindole-2-carboxylic acid;3-(2-fluorophenyl)-5-methylsulfonyl-1H-indole-2-carboxylic acid;3-(2-fluorophenyl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid
PubChem CID159770648
Molecular FormulaC49H36F5N3O8S
Molecular Weight921.90 g/mol
Exact Mass921.21
IUPAC Name1,5-dimethyl-3-phenylindole-2-carboxylic acid;3-(2-fluorophenyl)-5-methylsulfonyl-1H-indole-2-carboxylic acid;3-(2-fluorophenyl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid
SMILESCS(=O)(=O)c1ccc2[nH]c(C(=O)O)c(-c3ccccc3F)c2c1.Cc1ccc2c(c1)c(-c1ccccc1)c(C(=O)O)n2C.O=C(O)c1[nH]c2ccc(C(F)(F)F)cc2c1-c1ccccc1F
InChIInChI=1S/C17H15NO2.C16H9F4NO2.C16H12FNO4S/c1-11-8-9-14-13(10-11)15(12-6-4-3-5-7-12)16(17(19)20)18(14)2;17-11-4-2-1-3-9(11)13-10-7-8(16(18,19)20)5-6-12(10)21-14(13)15(22)23;1-23(21,22)9-6-7-13-11(8-9)14(15(18-13)16(19)20)10-4-2-3-5-12(10)17/h3-10H,1-2H3,(H,19,20);1-7,21H,(H,22,23);2-8,18H,1H3,(H,19,20)
InChIKeyNGBKJIDXCJKSPW-UHFFFAOYSA-N
XLogP11.62
TPSA182.55 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.90
LogP ≤ 511.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-3-phenylindole-2-carboxylic acid;3-(2-fluorophenyl)-5-methylsulfonyl-1H-indole-2-carboxylic acid;3-(2-fluorophenyl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 1,5-dimethyl-3-phenylindole-2-carboxylic acid;3-(2-fluorophenyl)-5-methylsulfonyl-1H-indole-2-carboxylic acid;3-(2-fluorophenyl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid (CID 159770648) is 1,5-dimethyl-3-phenylindole-2-carboxylic acid;3-(2-fluorophenyl)-5-methylsulfonyl-1H-indole-2-carboxylic acid;3-(2-fluorophenyl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 1,5-dimethyl-3-phenylindole-2-carboxylic acid;3-(2-fluorophenyl)-5-methylsulfonyl-1H-indole-2-carboxylic acid;3-(2-fluorophenyl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 1,5-dimethyl-3-phenylindole-2-carboxylic acid;3-(2-fluorophenyl)-5-methylsulfonyl-1H-indole-2-carboxylic acid;3-(2-fluorophenyl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid is CS(=O)(=O)c1ccc2[nH]c(C(=O)O)c(-c3ccccc3F)c2c1.Cc1ccc2c(c1)c(-c1ccccc1)c(C(=O)O)n2C.O=C(O)c1[nH]c2ccc(C(F)(F)F)cc2c1-c1ccccc1F.
What is the InChIKey of 1,5-dimethyl-3-phenylindole-2-carboxylic acid;3-(2-fluorophenyl)-5-methylsulfonyl-1H-indole-2-carboxylic acid;3-(2-fluorophenyl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid?
The InChIKey is NGBKJIDXCJKSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2.C16H9F4NO2.C16H12FNO4S/c1-11-8-9-14-13(10-11)15(12-6-4-3-5-7-12)16(17(19)20)18(14)2;17-11-4-2-1-3-9(11)13-10-7-8(16(18,19)20)5-6-12(10)21-14(13)15(22)23;1-23(21,22)9-6-7-13-11(8-9)14(15(18-13)16(19)20)10-4-2-3-5-12(10)17/h3-10H,1-2H3,(H,19,20);1-7,21H,(H,22,23);2-8,18H,1H3,(H,19,20).
What are the key properties of 1,5-dimethyl-3-phenylindole-2-carboxylic acid;3-(2-fluorophenyl)-5-methylsulfonyl-1H-indole-2-carboxylic acid;3-(2-fluorophenyl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid?
1,5-dimethyl-3-phenylindole-2-carboxylic acid;3-(2-fluorophenyl)-5-methylsulfonyl-1H-indole-2-carboxylic acid;3-(2-fluorophenyl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid has a molecular weight of 921.90 g/mol, XLogP of 11.62, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-3-phenylindole-2-carboxylic acid;3-(2-fluorophenyl)-5-methylsulfonyl-1H-indole-2-carboxylic acid;3-(2-fluorophenyl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 159770648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).