4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid;1-[4-(diethylsulfamoyl)phenyl]-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid;methyl 4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonate

C124H113N21O24S4 — CID 158760739

About 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid;1-[4-(diethylsulfamoyl)phenyl]-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid;methyl 4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonate

4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid;1-[4-(diethylsulfamoyl)phenyl]-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid;methyl 4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonate (PubChem CID 158760739) has the molecular formula C124H113N21O24S4 and a molecular weight of 2409.66 g/mol. Its IUPAC name is 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid;1-[4-(diethylsulfamoyl)phenyl]-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid;methyl 4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonate.

Molecular Properties

• Compound Name: 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid;1-[4-(diethylsulfamoyl)phenyl]-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid;methyl 4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonate
• PubChem CID: 158760739
• Molecular Formula: C124H113N21O24S4
• Molecular Weight: 2409.66 g/mol
• Exact Mass: 2407.72
• IUPAC Name: 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid;1-[4-(diethylsulfamoyl)phenyl]-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid;methyl 4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonate
• SMILES: C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)Nc3ccc(S(=O)(=O)O)cc3)cccc12.[C-]#[N+]C(=C1CCN(C(=O)C(=O)c2c[nH]c3c(NC(=O)Nc4ccc(S(=O)(=O)N(CC)CC)cc4)cccc23)CC1)c1ccccc1.[C-]#[N+]C(=C1CCN(C(=O)C(=O)c2c[nH]c3c(NC(=O)Nc4ccc(S(=O)(=O)O)cc4)cccc23)CC1)c1ccccc1.[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/C34H34N6O5S.C31H27N5O6S.C30H25N5O6S.C29H27N5O7S/c1-4-40(5-2)46(44,45)26-16-14-25(15-17-26)37-34(43)38-29-13-9-12-27-28(22-36-31(27)29)32(41)33(42)39-20-18-24(19-21-39)30(35-3)23-10-7-6-8-11-23;1-32-27(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;1-31-26(19-6-3-2-4-7-19)20-14-16-35(17-15-20)29(37)28(36)24-18-32-27-23(24)8-5-9-25(27)34-30(38)33-21-10-12-22(13-11-21)42(39,40)41;1-18-17-33(27(36)19-6-3-2-4-7-19)14-15-34(18)28(37)26(35)23-16-30-25-22(23)8-5-9-24(25)32-29(38)31-20-10-12-21(13-11-20)42(39,40)41/h6-17,22,36H,4-5,18-21H2,1-2H3,(H2,37,38,43);3-14,19,33H,15-18H2,2H3,(H2,34,35,39);2-13,18,32H,14-17H2,(H2,33,34,38)(H,39,40,41);2-13,16,18,30H,14-15,17H2,1H3,(H2,31,32,38)(H,39,40,41)/t;;;18-/m...1/s1
• InChIKey: IOQBVYIGKLCYOO-VQSBLDOUSA-N
• XLogP: 20.07
• TPSA: 600.08 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2409.66
LogP ≤ 5	20.07
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid;1-[4-(diethylsulfamoyl)phenyl]-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid;methyl 4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonate?

The IUPAC name of 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid;1-[4-(diethylsulfamoyl)phenyl]-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid;methyl 4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonate (CID 158760739) is 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid;1-[4-(diethylsulfamoyl)phenyl]-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid;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 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid;1-[4-(diethylsulfamoyl)phenyl]-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid;methyl 4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonate?

The canonical SMILES for 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid;1-[4-(diethylsulfamoyl)phenyl]-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid;methyl 4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonate is C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)Nc3ccc(S(=O)(=O)O)cc3)cccc12.[C-]#[N+]C(=C1CCN(C(=O)C(=O)c2c[nH]c3c(NC(=O)Nc4ccc(S(=O)(=O)N(CC)CC)cc4)cccc23)CC1)c1ccccc1.[C-]#[N+]C(=C1CCN(C(=O)C(=O)c2c[nH]c3c(NC(=O)Nc4ccc(S(=O)(=O)O)cc4)cccc23)CC1)c1ccccc1.[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 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid;1-[4-(diethylsulfamoyl)phenyl]-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid;methyl 4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonate?

The InChIKey is IOQBVYIGKLCYOO-VQSBLDOUSA-N. The full InChI is InChI=1S/C34H34N6O5S.C31H27N5O6S.C30H25N5O6S.C29H27N5O7S/c1-4-40(5-2)46(44,45)26-16-14-25(15-17-26)37-34(43)38-29-13-9-12-27-28(22-36-31(27)29)32(41)33(42)39-20-18-24(19-21-39)30(35-3)23-10-7-6-8-11-23;1-32-27(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;1-31-26(19-6-3-2-4-7-19)20-14-16-35(17-15-20)29(37)28(36)24-18-32-27-23(24)8-5-9-25(27)34-30(38)33-21-10-12-22(13-11-21)42(39,40)41;1-18-17-33(27(36)19-6-3-2-4-7-19)14-15-34(18)28(37)26(35)23-16-30-25-22(23)8-5-9-24(25)32-29(38)31-20-10-12-21(13-11-20)42(39,40)41/h6-17,22,36H,4-5,18-21H2,1-2H3,(H2,37,38,43);3-14,19,33H,15-18H2,2H3,(H2,34,35,39);2-13,18,32H,14-17H2,(H2,33,34,38)(H,39,40,41);2-13,16,18,30H,14-15,17H2,1H3,(H2,31,32,38)(H,39,40,41)/t;;;18-/m...1/s1.

What are the key properties of 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid;1-[4-(diethylsulfamoyl)phenyl]-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid;methyl 4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonate?

4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid;1-[4-(diethylsulfamoyl)phenyl]-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid;methyl 4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonate has a molecular weight of 2409.66 g/mol, XLogP of 20.07, 28 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid;1-[4-(diethylsulfamoyl)phenyl]-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid;methyl 4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonate is sourced from PubChem (CID 158760739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).