5-[[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]sulfamoyl]-N-methyl-N-octyl-2,3-dihydroindole-1-carboxamide

C33H45N5O4S — CID 100970817

About 5-[[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]sulfamoyl]-N-methyl-N-octyl-2,3-dihydroindole-1-carboxamide

5-[[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]sulfamoyl]-N-methyl-N-octyl-2,3-dihydroindole-1-carboxamide (PubChem CID 100970817) has the molecular formula C33H45N5O4S and a molecular weight of 607.82 g/mol. Its IUPAC name is 5-[[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]sulfamoyl]-N-methyl-N-octyl-2,3-dihydroindole-1-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]sulfamoyl]-N-methyl-N-octyl-2,3-dihydroindole-1-carboxamide
• PubChem CID: 100970817
• Molecular Formula: C33H45N5O4S
• Molecular Weight: 607.82 g/mol
• Exact Mass: 607.32
• IUPAC Name: 5-[[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]sulfamoyl]-N-methyl-N-octyl-2,3-dihydroindole-1-carboxamide
• SMILES: CCCCCCCCN(C)C(=O)N1CCc2cc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)ccc21
• InChI: InChI=1S/C33H45N5O4S/c1-3-4-5-6-7-8-21-37(2)33(40)38-22-18-27-23-30(15-16-31(27)38)43(41,42)36-29-13-11-26(12-14-29)17-20-35-25-32(39)28-10-9-19-34-24-28/h9-16,19,23-24,32,35-36,39H,3-8,17-18,20-22,25H2,1-2H3/t32-/m0/s1
• InChIKey: RWIFUSBAVGWPMM-YTTGMZPUSA-N
• XLogP: 5.52
• TPSA: 114.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.82
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]sulfamoyl]-N-methyl-N-octyl-2,3-dihydroindole-1-carboxamide?

The IUPAC name of 5-[[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]sulfamoyl]-N-methyl-N-octyl-2,3-dihydroindole-1-carboxamide (CID 100970817) is 5-[[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]sulfamoyl]-N-methyl-N-octyl-2,3-dihydroindole-1-carboxamide.

What is the SMILES notation for 5-[[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]sulfamoyl]-N-methyl-N-octyl-2,3-dihydroindole-1-carboxamide?

The canonical SMILES for 5-[[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]sulfamoyl]-N-methyl-N-octyl-2,3-dihydroindole-1-carboxamide is CCCCCCCCN(C)C(=O)N1CCc2cc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)ccc21.

What is the InChIKey of 5-[[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]sulfamoyl]-N-methyl-N-octyl-2,3-dihydroindole-1-carboxamide?

The InChIKey is RWIFUSBAVGWPMM-YTTGMZPUSA-N. The full InChI is InChI=1S/C33H45N5O4S/c1-3-4-5-6-7-8-21-37(2)33(40)38-22-18-27-23-30(15-16-31(27)38)43(41,42)36-29-13-11-26(12-14-29)17-20-35-25-32(39)28-10-9-19-34-24-28/h9-16,19,23-24,32,35-36,39H,3-8,17-18,20-22,25H2,1-2H3/t32-/m0/s1.

What are the key properties of 5-[[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]sulfamoyl]-N-methyl-N-octyl-2,3-dihydroindole-1-carboxamide?

5-[[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]sulfamoyl]-N-methyl-N-octyl-2,3-dihydroindole-1-carboxamide has a molecular weight of 607.82 g/mol, XLogP of 5.52, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]sulfamoyl]-N-methyl-N-octyl-2,3-dihydroindole-1-carboxamide is sourced from PubChem (CID 100970817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).