methyl 3-cyclohexyl-1-methyl-2-[2-[8-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxooctoxy]phenyl]indole-6-carboxylate

C38H45N3O8S — CID 58317810

About methyl 3-cyclohexyl-1-methyl-2-[2-[8-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxooctoxy]phenyl]indole-6-carboxylate

methyl 3-cyclohexyl-1-methyl-2-[2-[8-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxooctoxy]phenyl]indole-6-carboxylate (PubChem CID 58317810) has the molecular formula C38H45N3O8S and a molecular weight of 703.86 g/mol. Its IUPAC name is methyl 3-cyclohexyl-1-methyl-2-[2-[8-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxooctoxy]phenyl]indole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-cyclohexyl-1-methyl-2-[2-[8-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxooctoxy]phenyl]indole-6-carboxylate
• PubChem CID: 58317810
• Molecular Formula: C38H45N3O8S
• Molecular Weight: 703.86 g/mol
• Exact Mass: 703.29
• IUPAC Name: methyl 3-cyclohexyl-1-methyl-2-[2-[8-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxooctoxy]phenyl]indole-6-carboxylate
• SMILES: COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3OCC(=O)CCCCCCN(C)S(=O)(=O)c3ccccc3[N+](=O)[O-])n(C)c2c1
• InChI: InChI=1S/C38H45N3O8S/c1-39(50(46,47)35-21-13-11-19-32(35)41(44)45)24-14-5-4-9-17-29(42)26-49-34-20-12-10-18-31(34)37-36(27-15-7-6-8-16-27)30-23-22-28(38(43)48-3)25-33(30)40(37)2/h10-13,18-23,25,27H,4-9,14-17,24,26H2,1-3H3
• InChIKey: COLKEOQWWKTLJK-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 138.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.86
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclohexyl-1-methyl-2-[2-[8-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxooctoxy]phenyl]indole-6-carboxylate?

The IUPAC name of methyl 3-cyclohexyl-1-methyl-2-[2-[8-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxooctoxy]phenyl]indole-6-carboxylate (CID 58317810) is methyl 3-cyclohexyl-1-methyl-2-[2-[8-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxooctoxy]phenyl]indole-6-carboxylate.

What is the SMILES notation for methyl 3-cyclohexyl-1-methyl-2-[2-[8-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxooctoxy]phenyl]indole-6-carboxylate?

The canonical SMILES for methyl 3-cyclohexyl-1-methyl-2-[2-[8-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxooctoxy]phenyl]indole-6-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3OCC(=O)CCCCCCN(C)S(=O)(=O)c3ccccc3[N+](=O)[O-])n(C)c2c1.

What is the InChIKey of methyl 3-cyclohexyl-1-methyl-2-[2-[8-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxooctoxy]phenyl]indole-6-carboxylate?

The InChIKey is COLKEOQWWKTLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N3O8S/c1-39(50(46,47)35-21-13-11-19-32(35)41(44)45)24-14-5-4-9-17-29(42)26-49-34-20-12-10-18-31(34)37-36(27-15-7-6-8-16-27)30-23-22-28(38(43)48-3)25-33(30)40(37)2/h10-13,18-23,25,27H,4-9,14-17,24,26H2,1-3H3.

What are the key properties of methyl 3-cyclohexyl-1-methyl-2-[2-[8-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxooctoxy]phenyl]indole-6-carboxylate?

methyl 3-cyclohexyl-1-methyl-2-[2-[8-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxooctoxy]phenyl]indole-6-carboxylate has a molecular weight of 703.86 g/mol, XLogP of 7.81, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-cyclohexyl-1-methyl-2-[2-[8-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxooctoxy]phenyl]indole-6-carboxylate is sourced from PubChem (CID 58317810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).