5-[[4-[2-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]-N-octyl-2,3-dihydroindole-1-carboxamide

C33H43Cl2N5O4S — CID 19420529

About 5-[[4-[2-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]-N-octyl-2,3-dihydroindole-1-carboxamide

5-[[4-[2-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]-N-octyl-2,3-dihydroindole-1-carboxamide (PubChem CID 19420529) has the molecular formula C33H43Cl2N5O4S and a molecular weight of 676.71 g/mol. Its IUPAC name is 5-[[4-[2-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]-N-octyl-2,3-dihydroindole-1-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-[2-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]-N-octyl-2,3-dihydroindole-1-carboxamide
• PubChem CID: 19420529
• Molecular Formula: C33H43Cl2N5O4S
• Molecular Weight: 676.71 g/mol
• Exact Mass: 675.24
• IUPAC Name: 5-[[4-[2-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]-N-octyl-2,3-dihydroindole-1-carboxamide
• SMILES: CCCCCCCCNC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc(CCNCC(O)c4cc(Cl)c(N)c(Cl)c4)cc3)ccc21
• InChI: InChI=1S/C33H43Cl2N5O4S/c1-2-3-4-5-6-7-16-38-33(42)40-18-15-24-19-27(12-13-30(24)40)45(43,44)39-26-10-8-23(9-11-26)14-17-37-22-31(41)25-20-28(34)32(36)29(35)21-25/h8-13,19-21,31,37,39,41H,2-7,14-18,22,36H2,1H3,(H,38,42)
• InChIKey: IPNCEZDRQMAELB-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 136.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.71
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]-N-octyl-2,3-dihydroindole-1-carboxamide?

The IUPAC name of 5-[[4-[2-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]-N-octyl-2,3-dihydroindole-1-carboxamide (CID 19420529) is 5-[[4-[2-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]-N-octyl-2,3-dihydroindole-1-carboxamide.

What is the SMILES notation for 5-[[4-[2-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]-N-octyl-2,3-dihydroindole-1-carboxamide?

The canonical SMILES for 5-[[4-[2-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]-N-octyl-2,3-dihydroindole-1-carboxamide is CCCCCCCCNC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc(CCNCC(O)c4cc(Cl)c(N)c(Cl)c4)cc3)ccc21.

What is the InChIKey of 5-[[4-[2-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]-N-octyl-2,3-dihydroindole-1-carboxamide?

The InChIKey is IPNCEZDRQMAELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43Cl2N5O4S/c1-2-3-4-5-6-7-16-38-33(42)40-18-15-24-19-27(12-13-30(24)40)45(43,44)39-26-10-8-23(9-11-26)14-17-37-22-31(41)25-20-28(34)32(36)29(35)21-25/h8-13,19-21,31,37,39,41H,2-7,14-18,22,36H2,1H3,(H,38,42).

What are the key properties of 5-[[4-[2-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]-N-octyl-2,3-dihydroindole-1-carboxamide?

5-[[4-[2-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]-N-octyl-2,3-dihydroindole-1-carboxamide has a molecular weight of 676.71 g/mol, XLogP of 6.67, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]-N-octyl-2,3-dihydroindole-1-carboxamide is sourced from PubChem (CID 19420529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).