2-[1-[(4-chlorophenoxy)methyl]-5-methoxy-2-methylindol-3-yl]-N-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]ethyl]acetamide

C35H37ClN6O5S — CID 88571290

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

2-[1-[(4-chlorophenoxy)methyl]-5-methoxy-2-methylindol-3-yl]-N-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]ethyl]acetamide (PubChem CID 88571290) has the molecular formula C35H37ClN6O5S and a molecular weight of 689.24 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenoxy)methyl]-5-methoxy-2-methylindol-3-yl]-N-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[1-[(4-chlorophenoxy)methyl]-5-methoxy-2-methylindol-3-yl]-N-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]ethyl]acetamide
• PubChem CID: 88571290
• Molecular Formula: C35H37ClN6O5S
• Molecular Weight: 689.24 g/mol
• Exact Mass: 688.22
• IUPAC Name: 2-[1-[(4-chlorophenoxy)methyl]-5-methoxy-2-methylindol-3-yl]-N-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]ethyl]acetamide
• SMILES: COc1ccc2c(c1)c(CC(=O)NCCNS(=O)(=O)c1ccc(/N=N/c3ccc(N(C)C)cc3)cc1)c(C)n2COc1ccc(Cl)cc1
• InChI: InChI=1S/C35H37ClN6O5S/c1-24-32(33-21-30(46-4)15-18-34(33)42(24)23-47-29-13-5-25(36)6-14-29)22-35(43)37-19-20-38-48(44,45)31-16-9-27(10-17-31)40-39-26-7-11-28(12-8-26)41(2)3/h5-18,21,38H,19-20,22-23H2,1-4H3,(H,37,43)/b40-39+
• InChIKey: KOYUAWQESMFWNR-XQQUEIPISA-N
• XLogP: 6.77
• TPSA: 126.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.24
LogP ≤ 5	6.77
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': 'indol_3yl_alk(461)', '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-chlorophenoxy)methyl]-5-methoxy-2-methylindol-3-yl]-N-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]ethyl]acetamide?

The IUPAC name of 2-[1-[(4-chlorophenoxy)methyl]-5-methoxy-2-methylindol-3-yl]-N-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]ethyl]acetamide (CID 88571290) is 2-[1-[(4-chlorophenoxy)methyl]-5-methoxy-2-methylindol-3-yl]-N-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]ethyl]acetamide.

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

The canonical SMILES for 2-[1-[(4-chlorophenoxy)methyl]-5-methoxy-2-methylindol-3-yl]-N-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]ethyl]acetamide is COc1ccc2c(c1)c(CC(=O)NCCNS(=O)(=O)c1ccc(/N=N/c3ccc(N(C)C)cc3)cc1)c(C)n2COc1ccc(Cl)cc1.

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

The InChIKey is KOYUAWQESMFWNR-XQQUEIPISA-N. The full InChI is InChI=1S/C35H37ClN6O5S/c1-24-32(33-21-30(46-4)15-18-34(33)42(24)23-47-29-13-5-25(36)6-14-29)22-35(43)37-19-20-38-48(44,45)31-16-9-27(10-17-31)40-39-26-7-11-28(12-8-26)41(2)3/h5-18,21,38H,19-20,22-23H2,1-4H3,(H,37,43)/b40-39+.

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

2-[1-[(4-chlorophenoxy)methyl]-5-methoxy-2-methylindol-3-yl]-N-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]ethyl]acetamide has a molecular weight of 689.24 g/mol, XLogP of 6.77, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(4-chlorophenoxy)methyl]-5-methoxy-2-methylindol-3-yl]-N-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]ethyl]acetamide is sourced from PubChem (CID 88571290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).