5-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylic acid;3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;3-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid

C123H104N20O24 — CID 158239454

About 5-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylic acid;3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;3-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid

5-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylic acid;3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;3-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid (PubChem CID 158239454) has the molecular formula C123H104N20O24 and a molecular weight of 2246.30 g/mol. Its IUPAC name is 5-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylic acid;3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;3-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid.

Molecular Properties

• Compound Name: 5-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylic acid;3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;3-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid
• PubChem CID: 158239454
• Molecular Formula: C123H104N20O24
• Molecular Weight: 2246.30 g/mol
• Exact Mass: 2244.75
• IUPAC Name: 5-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylic acid;3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;3-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid
• SMILES: C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)cccc12.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)Nc3cccc(C(=O)O)c3)cccc12.[C-]#[N+]C(=C1CCN(C(=O)C(=O)c2c[nH]c3c(NC(=O)Nc4ccc(C(=O)O)cc4)cccc23)CC1)c1ccccc1.[C-]#[N+]C(=C1CCN(C(=O)C(=O)c2c[nH]c3c(NC(=O)Nc4cccc(C(=O)O)c4)cccc23)CC1)c1ccccc1
• InChI: InChI=1S/C31H27N5O8.2C31H25N5O5.C30H27N5O6/c1-17-16-35(27(38)18-6-3-2-4-7-18)10-11-36(17)28(39)26(37)23-15-32-25-22(23)8-5-9-24(25)34-31(44)33-21-13-19(29(40)41)12-20(14-21)30(42)43;1-32-26(19-7-3-2-4-8-19)20-13-15-36(16-14-20)29(38)28(37)24-18-33-27-23(24)11-6-12-25(27)35-31(41)34-22-10-5-9-21(17-22)30(39)40;1-32-26(19-6-3-2-4-7-19)20-14-16-36(17-15-20)29(38)28(37)24-18-33-27-23(24)8-5-9-25(27)35-31(41)34-22-12-10-21(11-13-22)30(39)40;1-18-17-34(27(37)19-7-3-2-4-8-19)13-14-35(18)28(38)26(36)23-16-31-25-22(23)11-6-12-24(25)33-30(41)32-21-10-5-9-20(15-21)29(39)40/h2-9,12-15,17,32H,10-11,16H2,1H3,(H,40,41)(H,42,43)(H2,33,34,44);2-12,17-18,33H,13-16H2,(H,39,40)(H2,34,35,41);2-13,18,33H,14-17H2,(H,39,40)(H2,34,35,41);2-12,15-16,18,31H,13-14,17H2,1H3,(H,39,40)(H2,32,33,41)/t17-;;;18-/m1..1/s1
• InChIKey: GFJDYFGSUSVYLK-LJCPICHDSA-N
• XLogP: 19.12
• TPSA: 613.04 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2246.30
LogP ≤ 5	19.12
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylic acid;3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;3-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid?

The IUPAC name of 5-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylic acid;3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;3-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid (CID 158239454) is 5-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylic acid;3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;3-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid.

What is the SMILES notation for 5-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylic acid;3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;3-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid?

The canonical SMILES for 5-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylic acid;3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;3-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid is C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)cccc12.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)Nc3cccc(C(=O)O)c3)cccc12.[C-]#[N+]C(=C1CCN(C(=O)C(=O)c2c[nH]c3c(NC(=O)Nc4ccc(C(=O)O)cc4)cccc23)CC1)c1ccccc1.[C-]#[N+]C(=C1CCN(C(=O)C(=O)c2c[nH]c3c(NC(=O)Nc4cccc(C(=O)O)c4)cccc23)CC1)c1ccccc1.

What is the InChIKey of 5-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylic acid;3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;3-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid?

The InChIKey is GFJDYFGSUSVYLK-LJCPICHDSA-N. The full InChI is InChI=1S/C31H27N5O8.2C31H25N5O5.C30H27N5O6/c1-17-16-35(27(38)18-6-3-2-4-7-18)10-11-36(17)28(39)26(37)23-15-32-25-22(23)8-5-9-24(25)34-31(44)33-21-13-19(29(40)41)12-20(14-21)30(42)43;1-32-26(19-7-3-2-4-8-19)20-13-15-36(16-14-20)29(38)28(37)24-18-33-27-23(24)11-6-12-25(27)35-31(41)34-22-10-5-9-21(17-22)30(39)40;1-32-26(19-6-3-2-4-7-19)20-14-16-36(17-15-20)29(38)28(37)24-18-33-27-23(24)8-5-9-25(27)35-31(41)34-22-12-10-21(11-13-22)30(39)40;1-18-17-34(27(37)19-7-3-2-4-8-19)13-14-35(18)28(38)26(36)23-16-31-25-22(23)11-6-12-24(25)33-30(41)32-21-10-5-9-20(15-21)29(39)40/h2-9,12-15,17,32H,10-11,16H2,1H3,(H,40,41)(H,42,43)(H2,33,34,44);2-12,17-18,33H,13-16H2,(H,39,40)(H2,34,35,41);2-13,18,33H,14-17H2,(H,39,40)(H2,34,35,41);2-12,15-16,18,31H,13-14,17H2,1H3,(H,39,40)(H2,32,33,41)/t17-;;;18-/m1..1/s1.

What are the key properties of 5-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylic acid;3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;3-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid?

5-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylic acid;3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;3-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid has a molecular weight of 2246.30 g/mol, XLogP of 19.12, 25 rotatable bonds, 17 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylic acid;3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;3-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;4-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid is sourced from PubChem (CID 158239454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).