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

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 Name: 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
• Molecular Formula: C₅₁H₄₅BrN₄O₈S
• Molecular Weight: 953.91 g/mol
• Exact Mass: 952.21
• IUPAC Name: 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
• SMILES: 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
• InChI: 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)
• InChIKey: HALJCXAOKNKYKB-UHFFFAOYSA-N
• XLogP: 11.76
• TPSA: 196.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.91
LogP ≤ 5	11.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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).

Sources

• PubChem CID 158420661 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.