methyl 4-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonate

C31H27N5O6S — CID 56836279

About methyl 4-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonate

methyl 4-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonate (PubChem CID 56836279) has the molecular formula C31H27N5O6S and a molecular weight of 597.65 g/mol. Its IUPAC name is methyl 4-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonate.

Molecular Properties

• Compound Name: methyl 4-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonate
• PubChem CID: 56836279
• Molecular Formula: C31H27N5O6S
• Molecular Weight: 597.65 g/mol
• Exact Mass: 597.17
• IUPAC Name: methyl 4-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonate
• SMILES: COS(=O)(=O)c1ccc(NC(=O)Nc2cccc3c(C(=O)C(=O)N4CCC(=C(C#N)c5ccccc5)CC4)c[nH]c23)cc1
• InChI: InChI=1S/C31H27N5O6S/c1-42-43(40,41)23-12-10-22(11-13-23)34-31(39)35-27-9-5-8-24-26(19-33-28(24)27)29(37)30(38)36-16-14-21(15-17-36)25(18-32)20-6-3-2-4-7-20/h2-13,19,33H,14-17H2,1H3,(H2,34,35,39)
• InChIKey: CKCKOXKKQJVFKP-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 161.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.65
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonate?

The IUPAC name of methyl 4-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonate (CID 56836279) is methyl 4-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonate.

What is the SMILES notation for methyl 4-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonate?

The canonical SMILES for methyl 4-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonate is COS(=O)(=O)c1ccc(NC(=O)Nc2cccc3c(C(=O)C(=O)N4CCC(=C(C#N)c5ccccc5)CC4)c[nH]c23)cc1.

What is the InChIKey of methyl 4-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonate?

The InChIKey is CKCKOXKKQJVFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O6S/c1-42-43(40,41)23-12-10-22(11-13-23)34-31(39)35-27-9-5-8-24-26(19-33-28(24)27)29(37)30(38)36-16-14-21(15-17-36)25(18-32)20-6-3-2-4-7-20/h2-13,19,33H,14-17H2,1H3,(H2,34,35,39).

What are the key properties of methyl 4-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonate?

methyl 4-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonate has a molecular weight of 597.65 g/mol, XLogP of 4.93, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonate is sourced from PubChem (CID 56836279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).