methyl 4-[[1-[[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate;hydrochloride

C30H39ClFN3O2 — CID 118211910

About methyl 4-[[1-[[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate;hydrochloride

methyl 4-[[1-[[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate;hydrochloride (PubChem CID 118211910) has the molecular formula C30H39ClFN3O2 and a molecular weight of 528.11 g/mol. Its IUPAC name is methyl 4-[[1-[[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate;hydrochloride.

Molecular Properties

• Compound Name: methyl 4-[[1-[[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate;hydrochloride
• PubChem CID: 118211910
• Molecular Formula: C30H39ClFN3O2
• Molecular Weight: 528.11 g/mol
• Exact Mass: 527.27
• IUPAC Name: methyl 4-[[1-[[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate;hydrochloride
• SMILES: COC(=O)c1ccc(Cc2c(C)n(CC3CCN(CC4(F)CCNCC4)CC3)c3ccccc23)cc1.Cl
• InChI: InChI=1S/C30H38FN3O2.ClH/c1-22-27(19-23-7-9-25(10-8-23)29(35)36-2)26-5-3-4-6-28(26)34(22)20-24-11-17-33(18-12-24)21-30(31)13-15-32-16-14-30;/h3-10,24,32H,11-21H2,1-2H3;1H
• InChIKey: XACQFOVWHLEGET-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 46.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.11
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
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-[[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate;hydrochloride?

The IUPAC name of methyl 4-[[1-[[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate;hydrochloride (CID 118211910) is methyl 4-[[1-[[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate;hydrochloride.

What is the SMILES notation for methyl 4-[[1-[[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate;hydrochloride?

The canonical SMILES for methyl 4-[[1-[[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate;hydrochloride is COC(=O)c1ccc(Cc2c(C)n(CC3CCN(CC4(F)CCNCC4)CC3)c3ccccc23)cc1.Cl.

What is the InChIKey of methyl 4-[[1-[[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate;hydrochloride?

The InChIKey is XACQFOVWHLEGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN3O2.ClH/c1-22-27(19-23-7-9-25(10-8-23)29(35)36-2)26-5-3-4-6-28(26)34(22)20-24-11-17-33(18-12-24)21-30(31)13-15-32-16-14-30;/h3-10,24,32H,11-21H2,1-2H3;1H.

What are the key properties of methyl 4-[[1-[[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate;hydrochloride?

methyl 4-[[1-[[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate;hydrochloride has a molecular weight of 528.11 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[1-[[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate;hydrochloride is sourced from PubChem (CID 118211910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).