1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-2-morpholin-4-ylethane-1,2-dione

C29H32ClFN4O4 — CID 11628227

About 1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-2-morpholin-4-ylethane-1,2-dione

1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-2-morpholin-4-ylethane-1,2-dione (PubChem CID 11628227) has the molecular formula C29H32ClFN4O4 and a molecular weight of 555.05 g/mol. Its IUPAC name is 1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-2-morpholin-4-ylethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-2-morpholin-4-ylethane-1,2-dione
• PubChem CID: 11628227
• Molecular Formula: C29H32ClFN4O4
• Molecular Weight: 555.05 g/mol
• Exact Mass: 554.21
• IUPAC Name: 1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-2-morpholin-4-ylethane-1,2-dione
• SMILES: C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N3CCOCC3)cn(C)c2cc1Cl
• InChI: InChI=1S/C29H32ClFN4O4/c1-18-15-35(19(2)14-34(18)16-20-4-6-21(31)7-5-20)28(37)23-12-22-24(17-32(3)26(22)13-25(23)30)27(36)29(38)33-8-10-39-11-9-33/h4-7,12-13,17-19H,8-11,14-16H2,1-3H3/t18-,19+/m0/s1
• InChIKey: AOJJJFFFLPIWKU-RBUKOAKNSA-N
• XLogP: 3.75
• TPSA: 75.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.05
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
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-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-2-morpholin-4-ylethane-1,2-dione?

The IUPAC name of 1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-2-morpholin-4-ylethane-1,2-dione (CID 11628227) is 1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-2-morpholin-4-ylethane-1,2-dione.

What is the SMILES notation for 1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-2-morpholin-4-ylethane-1,2-dione?

The canonical SMILES for 1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-2-morpholin-4-ylethane-1,2-dione is C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N3CCOCC3)cn(C)c2cc1Cl.

What is the InChIKey of 1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-2-morpholin-4-ylethane-1,2-dione?

The InChIKey is AOJJJFFFLPIWKU-RBUKOAKNSA-N. The full InChI is InChI=1S/C29H32ClFN4O4/c1-18-15-35(19(2)14-34(18)16-20-4-6-21(31)7-5-20)28(37)23-12-22-24(17-32(3)26(22)13-25(23)30)27(36)29(38)33-8-10-39-11-9-33/h4-7,12-13,17-19H,8-11,14-16H2,1-3H3/t18-,19+/m0/s1.

What are the key properties of 1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-2-morpholin-4-ylethane-1,2-dione?

1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-2-morpholin-4-ylethane-1,2-dione has a molecular weight of 555.05 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-2-morpholin-4-ylethane-1,2-dione is sourced from PubChem (CID 11628227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).