2-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine;2,2,2-trifluoroacetic acid

C32H35F3N4O7S — CID 67147423

About 2-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine;2,2,2-trifluoroacetic acid

2-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine;2,2,2-trifluoroacetic acid (PubChem CID 67147423) has the molecular formula C32H35F3N4O7S and a molecular weight of 676.71 g/mol. Its IUPAC name is 2-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine;2,2,2-trifluoroacetic acid
• PubChem CID: 67147423
• Molecular Formula: C32H35F3N4O7S
• Molecular Weight: 676.71 g/mol
• Exact Mass: 676.22
• IUPAC Name: 2-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine;2,2,2-trifluoroacetic acid
• SMILES: COCCN(C)CCn1cc(-c2cc3cccnc3n2S(=O)(=O)c2ccc(C)cc2)c2cc(OC)c(OC)cc21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H34N4O5S.C2HF3O2/c1-21-8-10-23(11-9-21)40(35,36)34-27(17-22-7-6-12-31-30(22)34)25-20-33(14-13-32(2)15-16-37-3)26-19-29(39-5)28(38-4)18-24(25)26;3-2(4,5)1(6)7/h6-12,17-20H,13-16H2,1-5H3;(H,6,7)
• InChIKey: JFRMYFYOIYEYON-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 125.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.71
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine;2,2,2-trifluoroacetic acid (CID 67147423) is 2-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine;2,2,2-trifluoroacetic acid is COCCN(C)CCn1cc(-c2cc3cccnc3n2S(=O)(=O)c2ccc(C)cc2)c2cc(OC)c(OC)cc21.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine;2,2,2-trifluoroacetic acid?

The InChIKey is JFRMYFYOIYEYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O5S.C2HF3O2/c1-21-8-10-23(11-9-21)40(35,36)34-27(17-22-7-6-12-31-30(22)34)25-20-33(14-13-32(2)15-16-37-3)26-19-29(39-5)28(38-4)18-24(25)26;3-2(4,5)1(6)7/h6-12,17-20H,13-16H2,1-5H3;(H,6,7).

What are the key properties of 2-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine;2,2,2-trifluoroacetic acid?

2-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 676.71 g/mol, XLogP of 5.43, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67147423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).