2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]ethyl acetate

C32H30FN3O5S — CID 175479997

About 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]ethyl acetate

2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]ethyl acetate (PubChem CID 175479997) has the molecular formula C32H30FN3O5S and a molecular weight of 587.67 g/mol. Its IUPAC name is 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]ethyl acetate.

Molecular Properties

• Compound Name: 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]ethyl acetate
• PubChem CID: 175479997
• Molecular Formula: C32H30FN3O5S
• Molecular Weight: 587.67 g/mol
• Exact Mass: 587.19
• IUPAC Name: 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]ethyl acetate
• SMILES: CC(=O)OCCc1ccccc1OCc1cc(-c2cccc(CN)c2F)c2ccn(S(=O)(=O)c3ccc(C)cc3)c2n1
• InChI: InChI=1S/C32H30FN3O5S/c1-21-10-12-26(13-11-21)42(38,39)36-16-14-28-29(27-8-5-7-24(19-34)31(27)33)18-25(35-32(28)36)20-41-30-9-4-3-6-23(30)15-17-40-22(2)37/h3-14,16,18H,15,17,19-20,34H2,1-2H3
• InChIKey: JDSHTNFAQAQNKA-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 113.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.67
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]ethyl acetate?

The IUPAC name of 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]ethyl acetate (CID 175479997) is 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]ethyl acetate.

What is the SMILES notation for 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]ethyl acetate?

The canonical SMILES for 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]ethyl acetate is CC(=O)OCCc1ccccc1OCc1cc(-c2cccc(CN)c2F)c2ccn(S(=O)(=O)c3ccc(C)cc3)c2n1.

What is the InChIKey of 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]ethyl acetate?

The InChIKey is JDSHTNFAQAQNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN3O5S/c1-21-10-12-26(13-11-21)42(38,39)36-16-14-28-29(27-8-5-7-24(19-34)31(27)33)18-25(35-32(28)36)20-41-30-9-4-3-6-23(30)15-17-40-22(2)37/h3-14,16,18H,15,17,19-20,34H2,1-2H3.

What are the key properties of 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]ethyl acetate?

2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]ethyl acetate has a molecular weight of 587.67 g/mol, XLogP of 5.53, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]ethyl acetate is sourced from PubChem (CID 175479997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).