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

C32H30FN3O5S — CID 139561452

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

ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetate (PubChem CID 139561452) has the molecular formula C32H30FN3O5S and a molecular weight of 587.67 g/mol. Its IUPAC name is ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetate
• PubChem CID: 139561452
• Molecular Formula: C32H30FN3O5S
• Molecular Weight: 587.67 g/mol
• Exact Mass: 587.19
• IUPAC Name: ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetate
• SMILES: CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2F)c2ccn(S(=O)(=O)c3ccc(C)cc3)c2n1
• InChI: InChI=1S/C32H30FN3O5S/c1-3-40-30(37)17-22-7-4-5-10-29(22)41-20-24-18-28(26-9-6-8-23(19-34)31(26)33)27-15-16-36(32(27)35-24)42(38,39)25-13-11-21(2)12-14-25/h4-16,18H,3,17,19-20,34H2,1-2H3
• InChIKey: NPBYHWJRUOPQHD-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 ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetate?

The IUPAC name of ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetate (CID 139561452) is ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetate.

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

The canonical SMILES for ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2F)c2ccn(S(=O)(=O)c3ccc(C)cc3)c2n1.

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

The InChIKey is NPBYHWJRUOPQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN3O5S/c1-3-40-30(37)17-22-7-4-5-10-29(22)41-20-24-18-28(26-9-6-8-23(19-34)31(26)33)27-15-16-36(32(27)35-24)42(38,39)25-13-11-21(2)12-14-25/h4-16,18H,3,17,19-20,34H2,1-2H3.

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

ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]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 ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 139561452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).