1-[5-[4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-morpholin-4-ylethane-1,2-dione

C30H35FN4O5 — CID 58623612

About 1-[5-[4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-morpholin-4-ylethane-1,2-dione

1-[5-[4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-morpholin-4-ylethane-1,2-dione (PubChem CID 58623612) has the molecular formula C30H35FN4O5 and a molecular weight of 550.63 g/mol. Its IUPAC name is 1-[5-[4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-morpholin-4-ylethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[5-[4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-morpholin-4-ylethane-1,2-dione
• PubChem CID: 58623612
• Molecular Formula: C30H35FN4O5
• Molecular Weight: 550.63 g/mol
• Exact Mass: 550.26
• IUPAC Name: 1-[5-[4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-morpholin-4-ylethane-1,2-dione
• SMILES: COc1cc2[nH]cc(C(=O)C(=O)N3CCOCC3)c2cc1C(=O)N1CC(C)N(C(C)c2ccc(F)cc2)CC1C
• InChI: InChI=1S/C30H35FN4O5/c1-18-17-35(19(2)16-34(18)20(3)21-5-7-22(31)8-6-21)29(37)24-13-23-25(15-32-26(23)14-27(24)39-4)28(36)30(38)33-9-11-40-12-10-33/h5-8,13-15,18-20,32H,9-12,16-17H2,1-4H3
• InChIKey: VOZPLZZIEQSEJC-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 95.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.63
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-morpholin-4-ylethane-1,2-dione?

The IUPAC name of 1-[5-[4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-morpholin-4-ylethane-1,2-dione (CID 58623612) is 1-[5-[4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-morpholin-4-ylethane-1,2-dione.

What is the SMILES notation for 1-[5-[4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-morpholin-4-ylethane-1,2-dione?

The canonical SMILES for 1-[5-[4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-morpholin-4-ylethane-1,2-dione is COc1cc2[nH]cc(C(=O)C(=O)N3CCOCC3)c2cc1C(=O)N1CC(C)N(C(C)c2ccc(F)cc2)CC1C.

What is the InChIKey of 1-[5-[4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-morpholin-4-ylethane-1,2-dione?

The InChIKey is VOZPLZZIEQSEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O5/c1-18-17-35(19(2)16-34(18)20(3)21-5-7-22(31)8-6-21)29(37)24-13-23-25(15-32-26(23)14-27(24)39-4)28(36)30(38)33-9-11-40-12-10-33/h5-8,13-15,18-20,32H,9-12,16-17H2,1-4H3.

What are the key properties of 1-[5-[4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-morpholin-4-ylethane-1,2-dione?

1-[5-[4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-morpholin-4-ylethane-1,2-dione has a molecular weight of 550.63 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-morpholin-4-ylethane-1,2-dione is sourced from PubChem (CID 58623612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).