3-[8-[2-cyanoethyl(cyclopropyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid

C20H20N4O5S — CID 68936450

About 3-[8-[2-cyanoethyl(cyclopropyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid

3-[8-[2-cyanoethyl(cyclopropyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid (PubChem CID 68936450) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is 3-[8-[2-cyanoethyl(cyclopropyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[8-[2-cyanoethyl(cyclopropyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid
• PubChem CID: 68936450
• Molecular Formula: C20H20N4O5S
• Molecular Weight: 428.47 g/mol
• Exact Mass: 428.12
• IUPAC Name: 3-[8-[2-cyanoethyl(cyclopropyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid
• SMILES: N#CCCN(C1CC1)S(=O)(=O)c1ccc2[nH]c(=O)c3[nH]cc(CCC(=O)O)c3c2c1
• InChI: InChI=1S/C20H20N4O5S/c21-8-1-9-24(13-3-4-13)30(28,29)14-5-6-16-15(10-14)18-12(2-7-17(25)26)11-22-19(18)20(27)23-16/h5-6,10-11,13,22H,1-4,7,9H2,(H,23,27)(H,25,26)
• InChIKey: AQFFWQMUFDTAEM-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 147.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.47
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[8-[2-cyanoethyl(cyclopropyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid?

The IUPAC name of 3-[8-[2-cyanoethyl(cyclopropyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid (CID 68936450) is 3-[8-[2-cyanoethyl(cyclopropyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid.

What is the SMILES notation for 3-[8-[2-cyanoethyl(cyclopropyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid?

The canonical SMILES for 3-[8-[2-cyanoethyl(cyclopropyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid is N#CCCN(C1CC1)S(=O)(=O)c1ccc2[nH]c(=O)c3[nH]cc(CCC(=O)O)c3c2c1.

What is the InChIKey of 3-[8-[2-cyanoethyl(cyclopropyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid?

The InChIKey is AQFFWQMUFDTAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S/c21-8-1-9-24(13-3-4-13)30(28,29)14-5-6-16-15(10-14)18-12(2-7-17(25)26)11-22-19(18)20(27)23-16/h5-6,10-11,13,22H,1-4,7,9H2,(H,23,27)(H,25,26).

What are the key properties of 3-[8-[2-cyanoethyl(cyclopropyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid?

3-[8-[2-cyanoethyl(cyclopropyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid has a molecular weight of 428.47 g/mol, XLogP of 2.09, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-[2-cyanoethyl(cyclopropyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid is sourced from PubChem (CID 68936450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).