bis[1-carbamoyl-5-fluoro-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2H-indol-3-yl] oxalate

C48H50F2N10O6 — CID 87602691

About bis[1-carbamoyl-5-fluoro-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2H-indol-3-yl] oxalate

bis[1-carbamoyl-5-fluoro-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2H-indol-3-yl] oxalate (PubChem CID 87602691) has the molecular formula C48H50F2N10O6 and a molecular weight of 900.99 g/mol. Its IUPAC name is bis[1-carbamoyl-5-fluoro-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2H-indol-3-yl] oxalate.

Molecular Properties

• Compound Name: bis[1-carbamoyl-5-fluoro-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2H-indol-3-yl] oxalate
• PubChem CID: 87602691
• Molecular Formula: C48H50F2N10O6
• Molecular Weight: 900.99 g/mol
• Exact Mass: 900.39
• IUPAC Name: bis[1-carbamoyl-5-fluoro-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2H-indol-3-yl] oxalate
• SMILES: NC(=O)N1CC(CCN2CCN(c3ccc4[nH]ccc4c3)CC2)(OC(=O)C(=O)OC2(CCN3CCN(c4ccc5[nH]ccc5c4)CC3)CN(C(N)=O)c3ccc(F)cc32)c2cc(F)ccc21
• InChI: InChI=1S/C48H50F2N10O6/c49-33-1-7-41-37(27-33)47(29-59(41)45(51)63,11-15-55-17-21-57(22-18-55)35-3-5-39-31(25-35)9-13-53-39)65-43(61)44(62)66-48(30-60(46(52)64)42-8-2-34(50)28-38(42)48)12-16-56-19-23-58(24-20-56)36-4-6-40-32(26-36)10-14-54-40/h1-10,13-14,25-28,53-54H,11-12,15-24,29-30H2,(H2,51,63)(H2,52,64)
• InChIKey: RWHABFTVXYBEMM-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 189.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.99
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[1-carbamoyl-5-fluoro-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2H-indol-3-yl] oxalate?

The IUPAC name of bis[1-carbamoyl-5-fluoro-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2H-indol-3-yl] oxalate (CID 87602691) is bis[1-carbamoyl-5-fluoro-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2H-indol-3-yl] oxalate.

What is the SMILES notation for bis[1-carbamoyl-5-fluoro-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2H-indol-3-yl] oxalate?

The canonical SMILES for bis[1-carbamoyl-5-fluoro-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2H-indol-3-yl] oxalate is NC(=O)N1CC(CCN2CCN(c3ccc4[nH]ccc4c3)CC2)(OC(=O)C(=O)OC2(CCN3CCN(c4ccc5[nH]ccc5c4)CC3)CN(C(N)=O)c3ccc(F)cc32)c2cc(F)ccc21.

What is the InChIKey of bis[1-carbamoyl-5-fluoro-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2H-indol-3-yl] oxalate?

The InChIKey is RWHABFTVXYBEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50F2N10O6/c49-33-1-7-41-37(27-33)47(29-59(41)45(51)63,11-15-55-17-21-57(22-18-55)35-3-5-39-31(25-35)9-13-53-39)65-43(61)44(62)66-48(30-60(46(52)64)42-8-2-34(50)28-38(42)48)12-16-56-19-23-58(24-20-56)36-4-6-40-32(26-36)10-14-54-40/h1-10,13-14,25-28,53-54H,11-12,15-24,29-30H2,(H2,51,63)(H2,52,64).

What are the key properties of bis[1-carbamoyl-5-fluoro-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2H-indol-3-yl] oxalate?

bis[1-carbamoyl-5-fluoro-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2H-indol-3-yl] oxalate has a molecular weight of 900.99 g/mol, XLogP of 5.33, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis[1-carbamoyl-5-fluoro-3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2H-indol-3-yl] oxalate is sourced from PubChem (CID 87602691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).