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

C28H30ClFN4O4 — CID 59989966

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

1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-morpholin-4-ylethane-1,2-dione (PubChem CID 59989966) has the molecular formula C28H30ClFN4O4 and a molecular weight of 541.02 g/mol. Its IUPAC name is 1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-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]-1H-indol-3-yl]-2-morpholin-4-ylethane-1,2-dione
• PubChem CID: 59989966
• Molecular Formula: C28H30ClFN4O4
• Molecular Weight: 541.02 g/mol
• Exact Mass: 540.19
• IUPAC Name: 1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-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)c[nH]c2cc1Cl
• InChI: InChI=1S/C28H30ClFN4O4/c1-17-15-34(18(2)14-33(17)16-19-3-5-20(30)6-4-19)27(36)22-11-21-23(13-31-25(21)12-24(22)29)26(35)28(37)32-7-9-38-10-8-32/h3-6,11-13,17-18,31H,7-10,14-16H2,1-2H3/t17-,18+/m0/s1
• InChIKey: XTNLXCHTOLIOFT-ZWKOTPCHSA-N
• XLogP: 3.74
• TPSA: 85.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.02
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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]-1H-indol-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]-1H-indol-3-yl]-2-morpholin-4-ylethane-1,2-dione (CID 59989966) is 1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-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]-1H-indol-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]-1H-indol-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)c[nH]c2cc1Cl.

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

The InChIKey is XTNLXCHTOLIOFT-ZWKOTPCHSA-N. The full InChI is InChI=1S/C28H30ClFN4O4/c1-17-15-34(18(2)14-33(17)16-19-3-5-20(30)6-4-19)27(36)22-11-21-23(13-31-25(21)12-24(22)29)26(35)28(37)32-7-9-38-10-8-32/h3-6,11-13,17-18,31H,7-10,14-16H2,1-2H3/t17-,18+/m0/s1.

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

1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-morpholin-4-ylethane-1,2-dione has a molecular weight of 541.02 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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]-1H-indol-3-yl]-2-morpholin-4-ylethane-1,2-dione is sourced from PubChem (CID 59989966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).