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

C66H54F3N5O12S2 — CID 161098140

IUPAC5-(dimethylamino)-3-phenyl-1H-indole-2-carboxylic acid;5-ethylsulfonyl-3-phenyl-1H-indole-2-carboxylic acid;5-methylsulfonyl-3-phenyl-1H-indole-2-carboxylic acid;3-phenyl-5-(trifluoromethyl)-1H-indole-2-carboxylic acid
SMILESCCS(=O)(=O)c1ccc2[nH]c(C(=O)O)c(-c3ccccc3)c2c1.CN(C)c1ccc2[nH]c(C(=O)O)c(-c3ccccc3)c2c1.CS(=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/C17H16N2O2.C17H15NO4S.C16H10F3NO2.C16H13NO4S/c1-19(2)12-8-9-14-13(10-12)15(16(18-14)17(20)21)11-6-4-3-5-7-11;1-2-23(21,22)12-8-9-14-13(10-12)15(16(18-14)17(19)20)11-6-4-3-5-7-11;17-16(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/h3-10,18H,1-2H3,(H,20,21);3-10,18H,2H2,1H3,(H,19,20);1-8,20H,(H,21,22);2-9,17H,1H3,(H,18,19)
InChIKeyUIBKHNIMNUHUJC-UHFFFAOYSA-N
MW1230.31 g/mol
LogP14.41
Rot. Bonds12

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

5-(dimethylamino)-3-phenyl-1H-indole-2-carboxylic acid;5-ethylsulfonyl-3-phenyl-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 161098140) has the molecular formula C66H54F3N5O12S2 and a molecular weight of 1230.31 g/mol. Its IUPAC name is 5-(dimethylamino)-3-phenyl-1H-indole-2-carboxylic acid;5-ethylsulfonyl-3-phenyl-1H-indole-2-carboxylic acid;5-methylsulfonyl-3-phenyl-1H-indole-2-carboxylic acid;3-phenyl-5-(trifluoromethyl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-(dimethylamino)-3-phenyl-1H-indole-2-carboxylic acid;5-ethylsulfonyl-3-phenyl-1H-indole-2-carboxylic acid;5-methylsulfonyl-3-phenyl-1H-indole-2-carboxylic acid;3-phenyl-5-(trifluoromethyl)-1H-indole-2-carboxylic acid
PubChem CID161098140
Molecular FormulaC66H54F3N5O12S2
Molecular Weight1230.31 g/mol
Exact Mass1229.32
IUPAC Name5-(dimethylamino)-3-phenyl-1H-indole-2-carboxylic acid;5-ethylsulfonyl-3-phenyl-1H-indole-2-carboxylic acid;5-methylsulfonyl-3-phenyl-1H-indole-2-carboxylic acid;3-phenyl-5-(trifluoromethyl)-1H-indole-2-carboxylic acid
SMILESCCS(=O)(=O)c1ccc2[nH]c(C(=O)O)c(-c3ccccc3)c2c1.CN(C)c1ccc2[nH]c(C(=O)O)c(-c3ccccc3)c2c1.CS(=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/C17H16N2O2.C17H15NO4S.C16H10F3NO2.C16H13NO4S/c1-19(2)12-8-9-14-13(10-12)15(16(18-14)17(20)21)11-6-4-3-5-7-11;1-2-23(21,22)12-8-9-14-13(10-12)15(16(18-14)17(19)20)11-6-4-3-5-7-11;17-16(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/h3-10,18H,1-2H3,(H,20,21);3-10,18H,2H2,1H3,(H,19,20);1-8,20H,(H,21,22);2-9,17H,1H3,(H,18,19)
InChIKeyUIBKHNIMNUHUJC-UHFFFAOYSA-N
XLogP14.41
TPSA283.88 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001230.31
LogP ≤ 514.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze 5-(dimethylamino)-3-phenyl-1H-indole-2-carboxylic acid;5-ethylsulfonyl-3-phenyl-1H-indole-2-carboxylic acid;5-methylsulfonyl-3-phenyl-1H-indole-2-carboxylic acid;3-phenyl-5-(trifluoromethyl)-1H-indole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-3-phenyl-1H-indole-2-carboxylic acid;5-ethylsulfonyl-3-phenyl-1H-indole-2-carboxylic acid;5-methylsulfonyl-3-phenyl-1H-indole-2-carboxylic acid;3-phenyl-5-(trifluoromethyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 5-(dimethylamino)-3-phenyl-1H-indole-2-carboxylic acid;5-ethylsulfonyl-3-phenyl-1H-indole-2-carboxylic acid;5-methylsulfonyl-3-phenyl-1H-indole-2-carboxylic acid;3-phenyl-5-(trifluoromethyl)-1H-indole-2-carboxylic acid (CID 161098140) is 5-(dimethylamino)-3-phenyl-1H-indole-2-carboxylic acid;5-ethylsulfonyl-3-phenyl-1H-indole-2-carboxylic acid;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-(dimethylamino)-3-phenyl-1H-indole-2-carboxylic acid;5-ethylsulfonyl-3-phenyl-1H-indole-2-carboxylic acid;5-methylsulfonyl-3-phenyl-1H-indole-2-carboxylic acid;3-phenyl-5-(trifluoromethyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-(dimethylamino)-3-phenyl-1H-indole-2-carboxylic acid;5-ethylsulfonyl-3-phenyl-1H-indole-2-carboxylic acid;5-methylsulfonyl-3-phenyl-1H-indole-2-carboxylic acid;3-phenyl-5-(trifluoromethyl)-1H-indole-2-carboxylic acid is CCS(=O)(=O)c1ccc2[nH]c(C(=O)O)c(-c3ccccc3)c2c1.CN(C)c1ccc2[nH]c(C(=O)O)c(-c3ccccc3)c2c1.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-(dimethylamino)-3-phenyl-1H-indole-2-carboxylic acid;5-ethylsulfonyl-3-phenyl-1H-indole-2-carboxylic acid;5-methylsulfonyl-3-phenyl-1H-indole-2-carboxylic acid;3-phenyl-5-(trifluoromethyl)-1H-indole-2-carboxylic acid?
The InChIKey is UIBKHNIMNUHUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2.C17H15NO4S.C16H10F3NO2.C16H13NO4S/c1-19(2)12-8-9-14-13(10-12)15(16(18-14)17(20)21)11-6-4-3-5-7-11;1-2-23(21,22)12-8-9-14-13(10-12)15(16(18-14)17(19)20)11-6-4-3-5-7-11;17-16(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/h3-10,18H,1-2H3,(H,20,21);3-10,18H,2H2,1H3,(H,19,20);1-8,20H,(H,21,22);2-9,17H,1H3,(H,18,19).
What are the key properties of 5-(dimethylamino)-3-phenyl-1H-indole-2-carboxylic acid;5-ethylsulfonyl-3-phenyl-1H-indole-2-carboxylic acid;5-methylsulfonyl-3-phenyl-1H-indole-2-carboxylic acid;3-phenyl-5-(trifluoromethyl)-1H-indole-2-carboxylic acid?
5-(dimethylamino)-3-phenyl-1H-indole-2-carboxylic acid;5-ethylsulfonyl-3-phenyl-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 1230.31 g/mol, XLogP of 14.41, 12 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-3-phenyl-1H-indole-2-carboxylic acid;5-ethylsulfonyl-3-phenyl-1H-indole-2-carboxylic acid;5-methylsulfonyl-3-phenyl-1H-indole-2-carboxylic acid;3-phenyl-5-(trifluoromethyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 161098140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).