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

C30H39ClFN3O2 — CID 118211910

IUPACmethyl 4-[[1-[[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(Cc2c(C)n(CC3CCN(CC4(F)CCNCC4)CC3)c3ccccc23)cc1.Cl
InChIInChI=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
InChIKeyXACQFOVWHLEGET-UHFFFAOYSA-N
MW528.11 g/mol
LogP5.55
Rot. Bonds7

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 Namemethyl 4-[[1-[[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate;hydrochloride
PubChem CID118211910
Molecular FormulaC30H39ClFN3O2
Molecular Weight528.11 g/mol
Exact Mass527.27
IUPAC Namemethyl 4-[[1-[[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(Cc2c(C)n(CC3CCN(CC4(F)CCNCC4)CC3)c3ccccc23)cc1.Cl
InChIInChI=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
InChIKeyXACQFOVWHLEGET-UHFFFAOYSA-N
XLogP5.55
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.11
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).