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

C29H34FN5O4 — CID 138530088

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

1-[5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-piperazin-1-ylethane-1,2-dione (PubChem CID 138530088) has the molecular formula C29H34FN5O4 and a molecular weight of 535.62 g/mol. Its IUPAC name is 1-[5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-piperazin-1-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-piperazin-1-ylethane-1,2-dione
• PubChem CID: 138530088
• Molecular Formula: C29H34FN5O4
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.26
• IUPAC Name: 1-[5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-piperazin-1-ylethane-1,2-dione
• SMILES: COc1cc2[nH]cc(C(=O)C(=O)N3CCNCC3)c2cc1C(=O)N1CC(C)N(Cc2ccc(F)cc2)CC1C
• InChI: InChI=1S/C29H34FN5O4/c1-18-16-35(19(2)15-34(18)17-20-4-6-21(30)7-5-20)28(37)23-12-22-24(14-32-25(22)13-26(23)39-3)27(36)29(38)33-10-8-31-9-11-33/h4-7,12-14,18-19,31-32H,8-11,15-17H2,1-3H3
• InChIKey: BSPSDUXLFIMEPU-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 97.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
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-piperazin-1-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-piperazin-1-ylethane-1,2-dione (CID 138530088) is 1-[5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-piperazin-1-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-piperazin-1-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-piperazin-1-ylethane-1,2-dione is COc1cc2[nH]cc(C(=O)C(=O)N3CCNCC3)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-piperazin-1-ylethane-1,2-dione?

The InChIKey is BSPSDUXLFIMEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O4/c1-18-16-35(19(2)15-34(18)17-20-4-6-21(30)7-5-20)28(37)23-12-22-24(14-32-25(22)13-26(23)39-3)27(36)29(38)33-10-8-31-9-11-33/h4-7,12-14,18-19,31-32H,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-piperazin-1-ylethane-1,2-dione?

1-[5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-piperazin-1-ylethane-1,2-dione has a molecular weight of 535.62 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 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-piperazin-1-ylethane-1,2-dione is sourced from PubChem (CID 138530088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).