3-(3-bromophenyl)-7-methyl-1H-indole-2-carboxylic acid;3-[3-(dimethylamino)phenyl]-7-methyl-1H-indole-2-carboxylic acid;7-methyl-3-(3-methylsulfonylphenyl)-1H-indole-2-carboxylic acid

C51H45BrN4O8S — CID 158420661

IUPAC3-(3-bromophenyl)-7-methyl-1H-indole-2-carboxylic acid;3-[3-(dimethylamino)phenyl]-7-methyl-1H-indole-2-carboxylic acid;7-methyl-3-(3-methylsulfonylphenyl)-1H-indole-2-carboxylic acid
SMILESCc1cccc2c(-c3cccc(Br)c3)c(C(=O)O)[nH]c12.Cc1cccc2c(-c3cccc(N(C)C)c3)c(C(=O)O)[nH]c12.Cc1cccc2c(-c3cccc(S(C)(=O)=O)c3)c(C(=O)O)[nH]c12
InChIInChI=1S/C18H18N2O2.C17H15NO4S.C16H12BrNO2/c1-11-6-4-9-14-15(17(18(21)22)19-16(11)14)12-7-5-8-13(10-12)20(2)3;1-10-5-3-8-13-14(16(17(19)20)18-15(10)13)11-6-4-7-12(9-11)23(2,21)22;1-9-4-2-7-12-13(10-5-3-6-11(17)8-10)15(16(19)20)18-14(9)12/h4-10,19H,1-3H3,(H,21,22);3-9,18H,1-2H3,(H,19,20);2-8,18H,1H3,(H,19,20)
InChIKeyHALJCXAOKNKYKB-UHFFFAOYSA-N
MW953.91 g/mol
LogP11.76
Rot. Bonds8

About 3-(3-bromophenyl)-7-methyl-1H-indole-2-carboxylic acid;3-[3-(dimethylamino)phenyl]-7-methyl-1H-indole-2-carboxylic acid;7-methyl-3-(3-methylsulfonylphenyl)-1H-indole-2-carboxylic acid

3-(3-bromophenyl)-7-methyl-1H-indole-2-carboxylic acid;3-[3-(dimethylamino)phenyl]-7-methyl-1H-indole-2-carboxylic acid;7-methyl-3-(3-methylsulfonylphenyl)-1H-indole-2-carboxylic acid (PubChem CID 158420661) has the molecular formula C51H45BrN4O8S and a molecular weight of 953.91 g/mol. Its IUPAC name is 3-(3-bromophenyl)-7-methyl-1H-indole-2-carboxylic acid;3-[3-(dimethylamino)phenyl]-7-methyl-1H-indole-2-carboxylic acid;7-methyl-3-(3-methylsulfonylphenyl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-bromophenyl)-7-methyl-1H-indole-2-carboxylic acid;3-[3-(dimethylamino)phenyl]-7-methyl-1H-indole-2-carboxylic acid;7-methyl-3-(3-methylsulfonylphenyl)-1H-indole-2-carboxylic acid
PubChem CID158420661
Molecular FormulaC51H45BrN4O8S
Molecular Weight953.91 g/mol
Exact Mass952.21
IUPAC Name3-(3-bromophenyl)-7-methyl-1H-indole-2-carboxylic acid;3-[3-(dimethylamino)phenyl]-7-methyl-1H-indole-2-carboxylic acid;7-methyl-3-(3-methylsulfonylphenyl)-1H-indole-2-carboxylic acid
SMILESCc1cccc2c(-c3cccc(Br)c3)c(C(=O)O)[nH]c12.Cc1cccc2c(-c3cccc(N(C)C)c3)c(C(=O)O)[nH]c12.Cc1cccc2c(-c3cccc(S(C)(=O)=O)c3)c(C(=O)O)[nH]c12
InChIInChI=1S/C18H18N2O2.C17H15NO4S.C16H12BrNO2/c1-11-6-4-9-14-15(17(18(21)22)19-16(11)14)12-7-5-8-13(10-12)20(2)3;1-10-5-3-8-13-14(16(17(19)20)18-15(10)13)11-6-4-7-12(9-11)23(2,21)22;1-9-4-2-7-12-13(10-5-3-6-11(17)8-10)15(16(19)20)18-14(9)12/h4-10,19H,1-3H3,(H,21,22);3-9,18H,1-2H3,(H,19,20);2-8,18H,1H3,(H,19,20)
InChIKeyHALJCXAOKNKYKB-UHFFFAOYSA-N
XLogP11.76
TPSA196.65 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.91
LogP ≤ 511.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-7-methyl-1H-indole-2-carboxylic acid;3-[3-(dimethylamino)phenyl]-7-methyl-1H-indole-2-carboxylic acid;7-methyl-3-(3-methylsulfonylphenyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(3-bromophenyl)-7-methyl-1H-indole-2-carboxylic acid;3-[3-(dimethylamino)phenyl]-7-methyl-1H-indole-2-carboxylic acid;7-methyl-3-(3-methylsulfonylphenyl)-1H-indole-2-carboxylic acid (CID 158420661) is 3-(3-bromophenyl)-7-methyl-1H-indole-2-carboxylic acid;3-[3-(dimethylamino)phenyl]-7-methyl-1H-indole-2-carboxylic acid;7-methyl-3-(3-methylsulfonylphenyl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(3-bromophenyl)-7-methyl-1H-indole-2-carboxylic acid;3-[3-(dimethylamino)phenyl]-7-methyl-1H-indole-2-carboxylic acid;7-methyl-3-(3-methylsulfonylphenyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(3-bromophenyl)-7-methyl-1H-indole-2-carboxylic acid;3-[3-(dimethylamino)phenyl]-7-methyl-1H-indole-2-carboxylic acid;7-methyl-3-(3-methylsulfonylphenyl)-1H-indole-2-carboxylic acid is Cc1cccc2c(-c3cccc(Br)c3)c(C(=O)O)[nH]c12.Cc1cccc2c(-c3cccc(N(C)C)c3)c(C(=O)O)[nH]c12.Cc1cccc2c(-c3cccc(S(C)(=O)=O)c3)c(C(=O)O)[nH]c12.
What is the InChIKey of 3-(3-bromophenyl)-7-methyl-1H-indole-2-carboxylic acid;3-[3-(dimethylamino)phenyl]-7-methyl-1H-indole-2-carboxylic acid;7-methyl-3-(3-methylsulfonylphenyl)-1H-indole-2-carboxylic acid?
The InChIKey is HALJCXAOKNKYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2.C17H15NO4S.C16H12BrNO2/c1-11-6-4-9-14-15(17(18(21)22)19-16(11)14)12-7-5-8-13(10-12)20(2)3;1-10-5-3-8-13-14(16(17(19)20)18-15(10)13)11-6-4-7-12(9-11)23(2,21)22;1-9-4-2-7-12-13(10-5-3-6-11(17)8-10)15(16(19)20)18-14(9)12/h4-10,19H,1-3H3,(H,21,22);3-9,18H,1-2H3,(H,19,20);2-8,18H,1H3,(H,19,20).
What are the key properties of 3-(3-bromophenyl)-7-methyl-1H-indole-2-carboxylic acid;3-[3-(dimethylamino)phenyl]-7-methyl-1H-indole-2-carboxylic acid;7-methyl-3-(3-methylsulfonylphenyl)-1H-indole-2-carboxylic acid?
3-(3-bromophenyl)-7-methyl-1H-indole-2-carboxylic acid;3-[3-(dimethylamino)phenyl]-7-methyl-1H-indole-2-carboxylic acid;7-methyl-3-(3-methylsulfonylphenyl)-1H-indole-2-carboxylic acid has a molecular weight of 953.91 g/mol, XLogP of 11.76, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-7-methyl-1H-indole-2-carboxylic acid;3-[3-(dimethylamino)phenyl]-7-methyl-1H-indole-2-carboxylic acid;7-methyl-3-(3-methylsulfonylphenyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 158420661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).