N-(cyanomethyl)-2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide

C28H27N5O3S — CID 123450750

About N-(cyanomethyl)-2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide

N-(cyanomethyl)-2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide (PubChem CID 123450750) has the molecular formula C28H27N5O3S and a molecular weight of 513.62 g/mol. Its IUPAC name is N-(cyanomethyl)-2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide.

Molecular Properties

• Compound Name: N-(cyanomethyl)-2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide
• PubChem CID: 123450750
• Molecular Formula: C28H27N5O3S
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.18
• IUPAC Name: N-(cyanomethyl)-2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide
• SMILES: N#CCNS(=O)(=O)c1ccc2c(c1)C(/C(=N/c1ccc(CN3CCCC3)cc1)c1ccccc1)C(=O)N2
• InChI: InChI=1S/C28H27N5O3S/c29-14-15-30-37(35,36)23-12-13-25-24(18-23)26(28(34)32-25)27(21-6-2-1-3-7-21)31-22-10-8-20(9-11-22)19-33-16-4-5-17-33/h1-3,6-13,18,26,30H,4-5,15-17,19H2,(H,32,34)/b31-27+
• InChIKey: NSELOIXUFGWSNI-TVKQRKNISA-N
• XLogP: 3.94
• TPSA: 114.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide?

The IUPAC name of N-(cyanomethyl)-2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide (CID 123450750) is N-(cyanomethyl)-2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide.

What is the SMILES notation for N-(cyanomethyl)-2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide?

The canonical SMILES for N-(cyanomethyl)-2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide is N#CCNS(=O)(=O)c1ccc2c(c1)C(/C(=N/c1ccc(CN3CCCC3)cc1)c1ccccc1)C(=O)N2.

What is the InChIKey of N-(cyanomethyl)-2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide?

The InChIKey is NSELOIXUFGWSNI-TVKQRKNISA-N. The full InChI is InChI=1S/C28H27N5O3S/c29-14-15-30-37(35,36)23-12-13-25-24(18-23)26(28(34)32-25)27(21-6-2-1-3-7-21)31-22-10-8-20(9-11-22)19-33-16-4-5-17-33/h1-3,6-13,18,26,30H,4-5,15-17,19H2,(H,32,34)/b31-27+.

What are the key properties of N-(cyanomethyl)-2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide?

N-(cyanomethyl)-2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide has a molecular weight of 513.62 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyanomethyl)-2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 123450750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).