2-[4-[3-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]propyl]piperazin-1-yl]ethyl 2,2,2-trifluoroacetate

C35H38F3N5O6S — CID 67147739

About 2-[4-[3-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]propyl]piperazin-1-yl]ethyl 2,2,2-trifluoroacetate

2-[4-[3-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]propyl]piperazin-1-yl]ethyl 2,2,2-trifluoroacetate (PubChem CID 67147739) has the molecular formula C35H38F3N5O6S and a molecular weight of 713.78 g/mol. Its IUPAC name is 2-[4-[3-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]propyl]piperazin-1-yl]ethyl 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 2-[4-[3-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]propyl]piperazin-1-yl]ethyl 2,2,2-trifluoroacetate
• PubChem CID: 67147739
• Molecular Formula: C35H38F3N5O6S
• Molecular Weight: 713.78 g/mol
• Exact Mass: 713.25
• IUPAC Name: 2-[4-[3-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]propyl]piperazin-1-yl]ethyl 2,2,2-trifluoroacetate
• SMILES: COc1cc2c(-c3cc4cccnc4n3S(=O)(=O)c3ccc(C)cc3)cn(CCCN3CCN(CCOC(=O)C(F)(F)F)CC3)c2cc1OC
• InChI: InChI=1S/C35H38F3N5O6S/c1-24-7-9-26(10-8-24)50(45,46)43-30(20-25-6-4-11-39-33(25)43)28-23-42(29-22-32(48-3)31(47-2)21-27(28)29)13-5-12-40-14-16-41(17-15-40)18-19-49-34(44)35(36,37)38/h4,6-11,20-23H,5,12-19H2,1-3H3
• InChIKey: OFMJTBMTZLQYML-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 108.13 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	713.78
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]propyl]piperazin-1-yl]ethyl 2,2,2-trifluoroacetate?

The IUPAC name of 2-[4-[3-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]propyl]piperazin-1-yl]ethyl 2,2,2-trifluoroacetate (CID 67147739) is 2-[4-[3-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]propyl]piperazin-1-yl]ethyl 2,2,2-trifluoroacetate.

What is the SMILES notation for 2-[4-[3-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]propyl]piperazin-1-yl]ethyl 2,2,2-trifluoroacetate?

The canonical SMILES for 2-[4-[3-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]propyl]piperazin-1-yl]ethyl 2,2,2-trifluoroacetate is COc1cc2c(-c3cc4cccnc4n3S(=O)(=O)c3ccc(C)cc3)cn(CCCN3CCN(CCOC(=O)C(F)(F)F)CC3)c2cc1OC.

What is the InChIKey of 2-[4-[3-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]propyl]piperazin-1-yl]ethyl 2,2,2-trifluoroacetate?

The InChIKey is OFMJTBMTZLQYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F3N5O6S/c1-24-7-9-26(10-8-24)50(45,46)43-30(20-25-6-4-11-39-33(25)43)28-23-42(29-22-32(48-3)31(47-2)21-27(28)29)13-5-12-40-14-16-41(17-15-40)18-19-49-34(44)35(36,37)38/h4,6-11,20-23H,5,12-19H2,1-3H3.

What are the key properties of 2-[4-[3-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]propyl]piperazin-1-yl]ethyl 2,2,2-trifluoroacetate?

2-[4-[3-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]propyl]piperazin-1-yl]ethyl 2,2,2-trifluoroacetate has a molecular weight of 713.78 g/mol, XLogP of 5.33, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]propyl]piperazin-1-yl]ethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 67147739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).