[3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]amino]phenyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone

C37H48N6O — CID 118666937

About [3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]amino]phenyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone

[3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]amino]phenyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone (PubChem CID 118666937) has the molecular formula C37H48N6O and a molecular weight of 592.83 g/mol. Its IUPAC name is [3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]amino]phenyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]amino]phenyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
• PubChem CID: 118666937
• Molecular Formula: C37H48N6O
• Molecular Weight: 592.83 g/mol
• Exact Mass: 592.39
• IUPAC Name: [3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]amino]phenyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
• SMILES: Cc1c(C)n(CCCN2CCN(C)CC2)c2ccc(Nc3cccc(C(=O)N4CCN(CCc5ccccc5)CC4)c3)cc12
• InChI: InChI=1S/C37H48N6O/c1-29-30(2)43(17-8-16-40-21-19-39(3)20-22-40)36-14-13-34(28-35(29)36)38-33-12-7-11-32(27-33)37(44)42-25-23-41(24-26-42)18-15-31-9-5-4-6-10-31/h4-7,9-14,27-28,38H,8,15-26H2,1-3H3
• InChIKey: LRLCTQFPFTWPBX-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 46.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.83
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]amino]phenyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone?

The IUPAC name of [3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]amino]phenyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone (CID 118666937) is [3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]amino]phenyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone.

What is the SMILES notation for [3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]amino]phenyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone?

The canonical SMILES for [3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]amino]phenyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone is Cc1c(C)n(CCCN2CCN(C)CC2)c2ccc(Nc3cccc(C(=O)N4CCN(CCc5ccccc5)CC4)c3)cc12.

What is the InChIKey of [3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]amino]phenyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone?

The InChIKey is LRLCTQFPFTWPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N6O/c1-29-30(2)43(17-8-16-40-21-19-39(3)20-22-40)36-14-13-34(28-35(29)36)38-33-12-7-11-32(27-33)37(44)42-25-23-41(24-26-42)18-15-31-9-5-4-6-10-31/h4-7,9-14,27-28,38H,8,15-26H2,1-3H3.

What are the key properties of [3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]amino]phenyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone?

[3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]amino]phenyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone has a molecular weight of 592.83 g/mol, XLogP of 5.64, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]amino]phenyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 118666937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).