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

C29H33FN4O5 — CID 20763736

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

1-[5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-morpholin-4-ylethane-1,2-dione (PubChem CID 20763736) has the molecular formula C29H33FN4O5 and a molecular weight of 536.60 g/mol. Its IUPAC name is 1-[5-[4-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-morpholin-4-ylethane-1,2-dione
• PubChem CID: 20763736
• Molecular Formula: C29H33FN4O5
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.24
• IUPAC Name: 1-[5-[4-[(4-fluorophenyl)methyl]-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(Cc2ccc(F)cc2)CC1C
• InChI: InChI=1S/C29H33FN4O5/c1-18-16-34(19(2)15-33(18)17-20-4-6-21(30)7-5-20)28(36)23-12-22-24(14-31-25(22)13-26(23)38-3)27(35)29(37)32-8-10-39-11-9-32/h4-7,12-14,18-19,31H,8-11,15-17H2,1-3H3
• InChIKey: CGLUJJPELZNQTP-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 95.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	3.09
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-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-morpholin-4-ylethane-1,2-dione (CID 20763736) is 1-[5-[4-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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(Cc2ccc(F)cc2)CC1C.

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

The InChIKey is CGLUJJPELZNQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O5/c1-18-16-34(19(2)15-33(18)17-20-4-6-21(30)7-5-20)28(36)23-12-22-24(14-31-25(22)13-26(23)38-3)27(35)29(37)32-8-10-39-11-9-32/h4-7,12-14,18-19,31H,8-11,15-17H2,1-3H3.

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

1-[5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-morpholin-4-ylethane-1,2-dione has a molecular weight of 536.60 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-morpholin-4-ylethane-1,2-dione is sourced from PubChem (CID 20763736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).