propan-2-yl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate

C28H32FN3O4 — CID 10300235

About propan-2-yl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate

propan-2-yl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate (PubChem CID 10300235) has the molecular formula C28H32FN3O4 and a molecular weight of 493.58 g/mol. Its IUPAC name is propan-2-yl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate
• PubChem CID: 10300235
• Molecular Formula: C28H32FN3O4
• Molecular Weight: 493.58 g/mol
• Exact Mass: 493.24
• IUPAC Name: propan-2-yl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate
• SMILES: Cc1[nH]c2ccc(C(=O)C(=O)OC(C)C)cc2c1C(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C
• InChI: InChI=1S/C28H32FN3O4/c1-16(2)36-28(35)26(33)21-8-11-24-23(12-21)25(19(5)30-24)27(34)32-14-17(3)31(13-18(32)4)15-20-6-9-22(29)10-7-20/h6-12,16-18,30H,13-15H2,1-5H3/t17-,18+/m0/s1
• InChIKey: PONIUHYLBADRPA-ZWKOTPCHSA-N
• XLogP: 4.48
• TPSA: 82.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.58
LogP ≤ 5	4.48
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 propan-2-yl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate?

The IUPAC name of propan-2-yl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate (CID 10300235) is propan-2-yl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate.

What is the SMILES notation for propan-2-yl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate?

The canonical SMILES for propan-2-yl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate is Cc1[nH]c2ccc(C(=O)C(=O)OC(C)C)cc2c1C(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C.

What is the InChIKey of propan-2-yl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate?

The InChIKey is PONIUHYLBADRPA-ZWKOTPCHSA-N. The full InChI is InChI=1S/C28H32FN3O4/c1-16(2)36-28(35)26(33)21-8-11-24-23(12-21)25(19(5)30-24)27(34)32-14-17(3)31(13-18(32)4)15-20-6-9-22(29)10-7-20/h6-12,16-18,30H,13-15H2,1-5H3/t17-,18+/m0/s1.

What are the key properties of propan-2-yl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate?

propan-2-yl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate has a molecular weight of 493.58 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate is sourced from PubChem (CID 10300235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).