2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]propyl]acetamide

C36H37ClN6O5S — CID 59342844

About 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]propyl]acetamide

2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]propyl]acetamide (PubChem CID 59342844) has the molecular formula C36H37ClN6O5S and a molecular weight of 701.25 g/mol. Its IUPAC name is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]propyl]acetamide.

Molecular Properties

• Compound Name: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]propyl]acetamide
• PubChem CID: 59342844
• Molecular Formula: C36H37ClN6O5S
• Molecular Weight: 701.25 g/mol
• Exact Mass: 700.22
• IUPAC Name: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]propyl]acetamide
• SMILES: COc1ccc2c(c1)c(CC(=O)NCCCNS(=O)(=O)c1ccc(/N=N/c3ccc(N(C)C)cc3)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C36H37ClN6O5S/c1-24-32(33-22-30(48-4)16-19-34(33)43(24)36(45)25-6-8-26(37)9-7-25)23-35(44)38-20-5-21-39-49(46,47)31-17-12-28(13-18-31)41-40-27-10-14-29(15-11-27)42(2)3/h6-19,22,39H,5,20-21,23H2,1-4H3,(H,38,44)/b41-40+
• InChIKey: YJWPCHNRQZSDCD-CDJCAARLSA-N
• XLogP: 6.81
• TPSA: 134.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.25
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]propyl]acetamide?

The IUPAC name of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]propyl]acetamide (CID 59342844) is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]propyl]acetamide.

What is the SMILES notation for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]propyl]acetamide?

The canonical SMILES for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]propyl]acetamide is COc1ccc2c(c1)c(CC(=O)NCCCNS(=O)(=O)c1ccc(/N=N/c3ccc(N(C)C)cc3)cc1)c(C)n2C(=O)c1ccc(Cl)cc1.

What is the InChIKey of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]propyl]acetamide?

The InChIKey is YJWPCHNRQZSDCD-CDJCAARLSA-N. The full InChI is InChI=1S/C36H37ClN6O5S/c1-24-32(33-22-30(48-4)16-19-34(33)43(24)36(45)25-6-8-26(37)9-7-25)23-35(44)38-20-5-21-39-49(46,47)31-17-12-28(13-18-31)41-40-27-10-14-29(15-11-27)42(2)3/h6-19,22,39H,5,20-21,23H2,1-4H3,(H,38,44)/b41-40+.

What are the key properties of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]propyl]acetamide?

2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]propyl]acetamide has a molecular weight of 701.25 g/mol, XLogP of 6.81, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]propyl]acetamide is sourced from PubChem (CID 59342844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).