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

C31H27N5O6S — CID 88860803

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

methyl 4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonate (PubChem CID 88860803) has the molecular formula C31H27N5O6S and a molecular weight of 597.65 g/mol. Its IUPAC name is methyl 4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonate.

Molecular Properties

• Compound Name: methyl 4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonate
• PubChem CID: 88860803
• Molecular Formula: C31H27N5O6S
• Molecular Weight: 597.65 g/mol
• Exact Mass: 597.17
• IUPAC Name: methyl 4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonate
• SMILES: [C-]#[N+]C(=C1CCN(C(=O)C(=O)c2c[nH]c3c(NC(=O)Nc4ccc(S(=O)(=O)OC)cc4)cccc23)CC1)c1ccccc1
• InChI: InChI=1S/C31H27N5O6S/c1-32-27(20-7-4-3-5-8-20)21-15-17-36(18-16-21)30(38)29(37)25-19-33-28-24(25)9-6-10-26(28)35-31(39)34-22-11-13-23(14-12-22)43(40,41)42-2/h3-14,19,33H,15-18H2,2H3,(H2,34,35,39)
• InChIKey: ZHJVOURNDVDZSN-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 142.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.65
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', '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-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonate?

The IUPAC name of methyl 4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonate (CID 88860803) is methyl 4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonate.

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

The canonical SMILES for methyl 4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonate is [C-]#[N+]C(=C1CCN(C(=O)C(=O)c2c[nH]c3c(NC(=O)Nc4ccc(S(=O)(=O)OC)cc4)cccc23)CC1)c1ccccc1.

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

The InChIKey is ZHJVOURNDVDZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O6S/c1-32-27(20-7-4-3-5-8-20)21-15-17-36(18-16-21)30(38)29(37)25-19-33-28-24(25)9-6-10-26(28)35-31(39)34-22-11-13-23(14-12-22)43(40,41)42-2/h3-14,19,33H,15-18H2,2H3,(H2,34,35,39).

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

methyl 4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonate has a molecular weight of 597.65 g/mol, XLogP of 5.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonate is sourced from PubChem (CID 88860803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).