dimethyl 5-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylate

C33H31N5O8 — CID 56836146

About dimethyl 5-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylate

dimethyl 5-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylate (PubChem CID 56836146) has the molecular formula C33H31N5O8 and a molecular weight of 625.64 g/mol. Its IUPAC name is dimethyl 5-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylate
• PubChem CID: 56836146
• Molecular Formula: C33H31N5O8
• Molecular Weight: 625.64 g/mol
• Exact Mass: 625.22
• IUPAC Name: dimethyl 5-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylate
• SMILES: COC(=O)c1cc(NC(=O)Nc2cccc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)C[C@H]4C)c[nH]c23)cc(C(=O)OC)c1
• InChI: InChI=1S/C33H31N5O8/c1-19-18-37(29(40)20-8-5-4-6-9-20)12-13-38(19)30(41)28(39)25-17-34-27-24(25)10-7-11-26(27)36-33(44)35-23-15-21(31(42)45-2)14-22(16-23)32(43)46-3/h4-11,14-17,19,34H,12-13,18H2,1-3H3,(H2,35,36,44)/t19-/m1/s1
• InChIKey: SPRXYENANYUBQR-LJQANCHMSA-N
• XLogP: 3.94
• TPSA: 167.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.64
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylate?

The IUPAC name of dimethyl 5-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylate (CID 56836146) is dimethyl 5-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylate.

What is the SMILES notation for dimethyl 5-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylate?

The canonical SMILES for dimethyl 5-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)Nc2cccc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)C[C@H]4C)c[nH]c23)cc(C(=O)OC)c1.

What is the InChIKey of dimethyl 5-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylate?

The InChIKey is SPRXYENANYUBQR-LJQANCHMSA-N. The full InChI is InChI=1S/C33H31N5O8/c1-19-18-37(29(40)20-8-5-4-6-9-20)12-13-38(19)30(41)28(39)25-17-34-27-24(25)10-7-11-26(27)36-33(44)35-23-15-21(31(42)45-2)14-22(16-23)32(43)46-3/h4-11,14-17,19,34H,12-13,18H2,1-3H3,(H2,35,36,44)/t19-/m1/s1.

What are the key properties of dimethyl 5-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylate?

dimethyl 5-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylate has a molecular weight of 625.64 g/mol, XLogP of 3.94, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 56836146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).