2-[4-[3-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]propyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid

C35H40F3N5O7S — CID 67147737

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]ethanol;2,2,2-trifluoroacetic acid

2-[4-[3-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]propyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid (PubChem CID 67147737) has the molecular formula C35H40F3N5O7S and a molecular weight of 731.79 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]ethanol;2,2,2-trifluoroacetic acid.

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]ethanol;2,2,2-trifluoroacetic acid
• PubChem CID: 67147737
• Molecular Formula: C35H40F3N5O7S
• Molecular Weight: 731.79 g/mol
• Exact Mass: 731.26
• 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]ethanol;2,2,2-trifluoroacetic acid
• SMILES: COc1cc2c(-c3cc4cccnc4n3S(=O)(=O)c3ccc(C)cc3)cn(CCCN3CCN(CCO)CC3)c2cc1OC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C33H39N5O5S.C2HF3O2/c1-24-7-9-26(10-8-24)44(40,41)38-30(20-25-6-4-11-34-33(25)38)28-23-37(29-22-32(43-3)31(42-2)21-27(28)29)13-5-12-35-14-16-36(17-15-35)18-19-39;3-2(4,5)1(6)7/h4,6-11,20-23,39H,5,12-19H2,1-3H3;(H,6,7)
• InChIKey: RHIRZYZILZJPEC-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 139.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.79
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
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]ethanol;2,2,2-trifluoroacetic acid?

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]ethanol;2,2,2-trifluoroacetic acid (CID 67147737) 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]ethanol;2,2,2-trifluoroacetic acid.

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]ethanol;2,2,2-trifluoroacetic acid?

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]ethanol;2,2,2-trifluoroacetic acid is COc1cc2c(-c3cc4cccnc4n3S(=O)(=O)c3ccc(C)cc3)cn(CCCN3CCN(CCO)CC3)c2cc1OC.O=C(O)C(F)(F)F.

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]ethanol;2,2,2-trifluoroacetic acid?

The InChIKey is RHIRZYZILZJPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O5S.C2HF3O2/c1-24-7-9-26(10-8-24)44(40,41)38-30(20-25-6-4-11-34-33(25)38)28-23-37(29-22-32(43-3)31(42-2)21-27(28)29)13-5-12-35-14-16-36(17-15-35)18-19-39;3-2(4,5)1(6)7/h4,6-11,20-23,39H,5,12-19H2,1-3H3;(H,6,7).

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]ethanol;2,2,2-trifluoroacetic acid?

2-[4-[3-[5,6-dimethoxy-3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]indol-1-yl]propyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid has a molecular weight of 731.79 g/mol, XLogP of 4.85, 11 rotatable bonds, 2 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]ethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67147737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).