bis[2-(dimethylamino)-1-[3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate

C54H64N10O6 — CID 91149481

About bis[2-(dimethylamino)-1-[3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate

bis[2-(dimethylamino)-1-[3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate (PubChem CID 91149481) has the molecular formula C54H64N10O6 and a molecular weight of 949.17 g/mol. Its IUPAC name is bis[2-(dimethylamino)-1-[3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate.

Molecular Properties

• Compound Name: bis[2-(dimethylamino)-1-[3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate
• PubChem CID: 91149481
• Molecular Formula: C54H64N10O6
• Molecular Weight: 949.17 g/mol
• Exact Mass: 948.50
• IUPAC Name: bis[2-(dimethylamino)-1-[3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate
• SMILES: CN(C)C(=O)C(OC(=O)C(=O)OC(C(=O)N(C)C)N1CC(CCN2CCN(c3ccc4[nH]ccc4c3)CC2)c2ccccc21)N1CC(CCN2CCN(c3ccc4[nH]ccc4c3)CC2)c2ccccc21
• InChI: InChI=1S/C54H64N10O6/c1-57(2)49(65)51(63-35-39(43-9-5-7-11-47(43)63)19-23-59-25-29-61(30-26-59)41-13-15-45-37(33-41)17-21-55-45)69-53(67)54(68)70-52(50(66)58(3)4)64-36-40(44-10-6-8-12-48(44)64)20-24-60-27-31-62(32-28-60)42-14-16-46-38(34-42)18-22-56-46/h5-18,21-22,33-34,39-40,51-52,55-56H,19-20,23-32,35-36H2,1-4H3
• InChIKey: UNYJXMMPRPKOLP-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 144.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.17
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of bis[2-(dimethylamino)-1-[3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate (CID 91149481) is bis[2-(dimethylamino)-1-[3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate.

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

The canonical SMILES for bis[2-(dimethylamino)-1-[3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate is CN(C)C(=O)C(OC(=O)C(=O)OC(C(=O)N(C)C)N1CC(CCN2CCN(c3ccc4[nH]ccc4c3)CC2)c2ccccc21)N1CC(CCN2CCN(c3ccc4[nH]ccc4c3)CC2)c2ccccc21.

What is the InChIKey of bis[2-(dimethylamino)-1-[3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate?

The InChIKey is UNYJXMMPRPKOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H64N10O6/c1-57(2)49(65)51(63-35-39(43-9-5-7-11-47(43)63)19-23-59-25-29-61(30-26-59)41-13-15-45-37(33-41)17-21-55-45)69-53(67)54(68)70-52(50(66)58(3)4)64-36-40(44-10-6-8-12-48(44)64)20-24-60-27-31-62(32-28-60)42-14-16-46-38(34-42)18-22-56-46/h5-18,21-22,33-34,39-40,51-52,55-56H,19-20,23-32,35-36H2,1-4H3.

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

bis[2-(dimethylamino)-1-[3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate has a molecular weight of 949.17 g/mol, XLogP of 5.50, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis[2-(dimethylamino)-1-[3-[2-[4-(1H-indol-5-yl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]-2-oxoethyl] oxalate is sourced from PubChem (CID 91149481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).