2-(dimethylamino)ethyl 2-[3-[[2-(4-fluorophenyl)sulfonylphenyl]methyl]-2-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetate

C27H30FN3O5S — CID 71470640

About 2-(dimethylamino)ethyl 2-[3-[[2-(4-fluorophenyl)sulfonylphenyl]methyl]-2-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetate

2-(dimethylamino)ethyl 2-[3-[[2-(4-fluorophenyl)sulfonylphenyl]methyl]-2-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetate (PubChem CID 71470640) has the molecular formula C27H30FN3O5S and a molecular weight of 527.62 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 2-[3-[[2-(4-fluorophenyl)sulfonylphenyl]methyl]-2-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetate.

Molecular Properties

• Compound Name: 2-(dimethylamino)ethyl 2-[3-[[2-(4-fluorophenyl)sulfonylphenyl]methyl]-2-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetate
• PubChem CID: 71470640
• Molecular Formula: C27H30FN3O5S
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.19
• IUPAC Name: 2-(dimethylamino)ethyl 2-[3-[[2-(4-fluorophenyl)sulfonylphenyl]methyl]-2-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetate
• SMILES: Cc1c(Cc2ccccc2S(=O)(=O)c2ccc(F)cc2)c2c(n1CC(=O)OCCN(C)C)CCNC2=O
• InChI: InChI=1S/C27H30FN3O5S/c1-18-22(16-19-6-4-5-7-24(19)37(34,35)21-10-8-20(28)9-11-21)26-23(12-13-29-27(26)33)31(18)17-25(32)36-15-14-30(2)3/h4-11H,12-17H2,1-3H3,(H,29,33)
• InChIKey: OMNXOTCZZOBLKB-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 2-[3-[[2-(4-fluorophenyl)sulfonylphenyl]methyl]-2-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetate?

The IUPAC name of 2-(dimethylamino)ethyl 2-[3-[[2-(4-fluorophenyl)sulfonylphenyl]methyl]-2-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetate (CID 71470640) is 2-(dimethylamino)ethyl 2-[3-[[2-(4-fluorophenyl)sulfonylphenyl]methyl]-2-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetate.

What is the SMILES notation for 2-(dimethylamino)ethyl 2-[3-[[2-(4-fluorophenyl)sulfonylphenyl]methyl]-2-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetate?

The canonical SMILES for 2-(dimethylamino)ethyl 2-[3-[[2-(4-fluorophenyl)sulfonylphenyl]methyl]-2-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetate is Cc1c(Cc2ccccc2S(=O)(=O)c2ccc(F)cc2)c2c(n1CC(=O)OCCN(C)C)CCNC2=O.

What is the InChIKey of 2-(dimethylamino)ethyl 2-[3-[[2-(4-fluorophenyl)sulfonylphenyl]methyl]-2-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetate?

The InChIKey is OMNXOTCZZOBLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O5S/c1-18-22(16-19-6-4-5-7-24(19)37(34,35)21-10-8-20(28)9-11-21)26-23(12-13-29-27(26)33)31(18)17-25(32)36-15-14-30(2)3/h4-11H,12-17H2,1-3H3,(H,29,33).

What are the key properties of 2-(dimethylamino)ethyl 2-[3-[[2-(4-fluorophenyl)sulfonylphenyl]methyl]-2-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetate?

2-(dimethylamino)ethyl 2-[3-[[2-(4-fluorophenyl)sulfonylphenyl]methyl]-2-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetate has a molecular weight of 527.62 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)ethyl 2-[3-[[2-(4-fluorophenyl)sulfonylphenyl]methyl]-2-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetate is sourced from PubChem (CID 71470640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).