methyl 4-[[1-[2-[(3R)-4-(2-fluoro-2-methylpropyl)-3-methyl-5-methylidenepiperazin-1-yl]ethyl]-2-methylindol-3-yl]methyl]benzoate

C30H38FN3O2 — CID 144880095

About methyl 4-[[1-[2-[(3R)-4-(2-fluoro-2-methylpropyl)-3-methyl-5-methylidenepiperazin-1-yl]ethyl]-2-methylindol-3-yl]methyl]benzoate

methyl 4-[[1-[2-[(3R)-4-(2-fluoro-2-methylpropyl)-3-methyl-5-methylidenepiperazin-1-yl]ethyl]-2-methylindol-3-yl]methyl]benzoate (PubChem CID 144880095) has the molecular formula C30H38FN3O2 and a molecular weight of 491.65 g/mol. Its IUPAC name is methyl 4-[[1-[2-[(3R)-4-(2-fluoro-2-methylpropyl)-3-methyl-5-methylidenepiperazin-1-yl]ethyl]-2-methylindol-3-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[1-[2-[(3R)-4-(2-fluoro-2-methylpropyl)-3-methyl-5-methylidenepiperazin-1-yl]ethyl]-2-methylindol-3-yl]methyl]benzoate
• PubChem CID: 144880095
• Molecular Formula: C30H38FN3O2
• Molecular Weight: 491.65 g/mol
• Exact Mass: 491.29
• IUPAC Name: methyl 4-[[1-[2-[(3R)-4-(2-fluoro-2-methylpropyl)-3-methyl-5-methylidenepiperazin-1-yl]ethyl]-2-methylindol-3-yl]methyl]benzoate
• SMILES: C=C1CN(CCn2c(C)c(Cc3ccc(C(=O)OC)cc3)c3ccccc32)C[C@@H](C)N1CC(C)(C)F
• InChI: InChI=1S/C30H38FN3O2/c1-21-18-32(19-22(2)34(21)20-30(4,5)31)15-16-33-23(3)27(26-9-7-8-10-28(26)33)17-24-11-13-25(14-12-24)29(35)36-6/h7-14,22H,1,15-20H2,2-6H3/t22-/m1/s1
• InChIKey: ULKCHLCZXWTWLS-JOCHJYFZSA-N
• XLogP: 5.60
• TPSA: 37.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.65
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[2-[(3R)-4-(2-fluoro-2-methylpropyl)-3-methyl-5-methylidenepiperazin-1-yl]ethyl]-2-methylindol-3-yl]methyl]benzoate?

The IUPAC name of methyl 4-[[1-[2-[(3R)-4-(2-fluoro-2-methylpropyl)-3-methyl-5-methylidenepiperazin-1-yl]ethyl]-2-methylindol-3-yl]methyl]benzoate (CID 144880095) is methyl 4-[[1-[2-[(3R)-4-(2-fluoro-2-methylpropyl)-3-methyl-5-methylidenepiperazin-1-yl]ethyl]-2-methylindol-3-yl]methyl]benzoate.

What is the SMILES notation for methyl 4-[[1-[2-[(3R)-4-(2-fluoro-2-methylpropyl)-3-methyl-5-methylidenepiperazin-1-yl]ethyl]-2-methylindol-3-yl]methyl]benzoate?

The canonical SMILES for methyl 4-[[1-[2-[(3R)-4-(2-fluoro-2-methylpropyl)-3-methyl-5-methylidenepiperazin-1-yl]ethyl]-2-methylindol-3-yl]methyl]benzoate is C=C1CN(CCn2c(C)c(Cc3ccc(C(=O)OC)cc3)c3ccccc32)C[C@@H](C)N1CC(C)(C)F.

What is the InChIKey of methyl 4-[[1-[2-[(3R)-4-(2-fluoro-2-methylpropyl)-3-methyl-5-methylidenepiperazin-1-yl]ethyl]-2-methylindol-3-yl]methyl]benzoate?

The InChIKey is ULKCHLCZXWTWLS-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H38FN3O2/c1-21-18-32(19-22(2)34(21)20-30(4,5)31)15-16-33-23(3)27(26-9-7-8-10-28(26)33)17-24-11-13-25(14-12-24)29(35)36-6/h7-14,22H,1,15-20H2,2-6H3/t22-/m1/s1.

What are the key properties of methyl 4-[[1-[2-[(3R)-4-(2-fluoro-2-methylpropyl)-3-methyl-5-methylidenepiperazin-1-yl]ethyl]-2-methylindol-3-yl]methyl]benzoate?

methyl 4-[[1-[2-[(3R)-4-(2-fluoro-2-methylpropyl)-3-methyl-5-methylidenepiperazin-1-yl]ethyl]-2-methylindol-3-yl]methyl]benzoate has a molecular weight of 491.65 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[1-[2-[(3R)-4-(2-fluoro-2-methylpropyl)-3-methyl-5-methylidenepiperazin-1-yl]ethyl]-2-methylindol-3-yl]methyl]benzoate is sourced from PubChem (CID 144880095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).