2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;6-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexanoic acid;2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]pentanedioic acid

C120H110N20O23 — CID 162063879

About 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;6-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexanoic acid;2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]pentanedioic acid

2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;6-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexanoic acid;2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]pentanedioic acid (PubChem CID 162063879) has the molecular formula C120H110N20O23 and a molecular weight of 2200.32 g/mol. Its IUPAC name is 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;6-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexanoic acid;2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;6-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexanoic acid;2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]pentanedioic acid
• PubChem CID: 162063879
• Molecular Formula: C120H110N20O23
• Molecular Weight: 2200.32 g/mol
• Exact Mass: 2198.81
• IUPAC Name: 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;6-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexanoic acid;2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]pentanedioic acid
• SMILES: C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)Nc3ccccc3C(=O)O)cccc12.[C-]#[N+]C(=C1CCN(C(=O)C(=O)c2c[nH]c3c(NC(=O)NC(CCC(=O)O)C(=O)O)cccc23)CC1)c1ccccc1.[C-]#[N+]C(=C1CCN(C(=O)C(=O)c2c[nH]c3c(NC(=O)NCCCCCC(=O)O)cccc23)CC1)c1ccccc1.[C-]#[N+]C(=C1CCN(C(=O)C(=O)c2c[nH]c3c(NC(=O)Nc4ccccc4C(=O)O)cccc23)CC1)c1ccccc1
• InChI: InChI=1S/C31H25N5O5.C30H27N5O6.C30H31N5O5.C29H27N5O7/c1-32-26(19-8-3-2-4-9-19)20-14-16-36(17-15-20)29(38)28(37)23-18-33-27-21(23)11-7-13-25(27)35-31(41)34-24-12-6-5-10-22(24)30(39)40;1-18-17-34(27(37)19-8-3-2-4-9-19)14-15-35(18)28(38)26(36)22-16-31-25-20(22)11-7-13-24(25)33-30(41)32-23-12-6-5-10-21(23)29(39)40;1-31-26(20-9-4-2-5-10-20)21-14-17-35(18-15-21)29(39)28(38)23-19-33-27-22(23)11-8-12-24(27)34-30(40)32-16-7-3-6-13-25(36)37;1-30-24(17-6-3-2-4-7-17)18-12-14-34(15-13-18)27(38)26(37)20-16-31-25-19(20)8-5-9-21(25)32-29(41)33-22(28(39)40)10-11-23(35)36/h2-13,18,33H,14-17H2,(H,39,40)(H2,34,35,41);2-13,16,18,31H,14-15,17H2,1H3,(H,39,40)(H2,32,33,41);2,4-5,8-12,19,33H,3,6-7,13-18H2,(H,36,37)(H2,32,34,40);2-9,16,22,31H,10-15H2,(H,35,36)(H,39,40)(H2,32,33,41)/t;18-;;/m.1../s1
• InChIKey: ZAEVESGIVRVWES-CRHNKEMKSA-N
• XLogP: 18.52
• TPSA: 597.09 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 18
• Rotatable Bonds: 31
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2200.32
LogP ≤ 5	18.52
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;6-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexanoic acid;2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]pentanedioic acid?

The IUPAC name of 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;6-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexanoic acid;2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]pentanedioic acid (CID 162063879) is 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;6-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexanoic acid;2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;6-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexanoic acid;2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]pentanedioic acid?

The canonical SMILES for 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;6-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexanoic acid;2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]pentanedioic acid is C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)Nc3ccccc3C(=O)O)cccc12.[C-]#[N+]C(=C1CCN(C(=O)C(=O)c2c[nH]c3c(NC(=O)NC(CCC(=O)O)C(=O)O)cccc23)CC1)c1ccccc1.[C-]#[N+]C(=C1CCN(C(=O)C(=O)c2c[nH]c3c(NC(=O)NCCCCCC(=O)O)cccc23)CC1)c1ccccc1.[C-]#[N+]C(=C1CCN(C(=O)C(=O)c2c[nH]c3c(NC(=O)Nc4ccccc4C(=O)O)cccc23)CC1)c1ccccc1.

What is the InChIKey of 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;6-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexanoic acid;2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]pentanedioic acid?

The InChIKey is ZAEVESGIVRVWES-CRHNKEMKSA-N. The full InChI is InChI=1S/C31H25N5O5.C30H27N5O6.C30H31N5O5.C29H27N5O7/c1-32-26(19-8-3-2-4-9-19)20-14-16-36(17-15-20)29(38)28(37)23-18-33-27-21(23)11-7-13-25(27)35-31(41)34-24-12-6-5-10-22(24)30(39)40;1-18-17-34(27(37)19-8-3-2-4-9-19)14-15-35(18)28(38)26(36)22-16-31-25-20(22)11-7-13-24(25)33-30(41)32-23-12-6-5-10-21(23)29(39)40;1-31-26(20-9-4-2-5-10-20)21-14-17-35(18-15-21)29(39)28(38)23-19-33-27-22(23)11-8-12-24(27)34-30(40)32-16-7-3-6-13-25(36)37;1-30-24(17-6-3-2-4-7-17)18-12-14-34(15-13-18)27(38)26(37)20-16-31-25-19(20)8-5-9-21(25)32-29(41)33-22(28(39)40)10-11-23(35)36/h2-13,18,33H,14-17H2,(H,39,40)(H2,34,35,41);2-13,16,18,31H,14-15,17H2,1H3,(H,39,40)(H2,32,33,41);2,4-5,8-12,19,33H,3,6-7,13-18H2,(H,36,37)(H2,32,34,40);2-9,16,22,31H,10-15H2,(H,35,36)(H,39,40)(H2,32,33,41)/t;18-;;/m.1../s1.

What are the key properties of 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;6-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexanoic acid;2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]pentanedioic acid?

2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;6-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexanoic acid;2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]pentanedioic acid has a molecular weight of 2200.32 g/mol, XLogP of 18.52, 31 rotatable bonds, 17 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;6-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexanoic acid;2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 162063879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).