methyl 4-[[4-fluoro-1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate

C27H32F2N2O2 — CID 118212035

IUPACmethyl 4-[[4-fluoro-1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2cn(CC3CCN(CC(C)(C)F)CC3)c3cccc(F)c23)cc1
InChIInChI=1S/C27H32F2N2O2/c1-27(2,29)18-30-13-11-20(12-14-30)16-31-17-22(25-23(28)5-4-6-24(25)31)15-19-7-9-21(10-8-19)26(32)33-3/h4-10,17,20H,11-16,18H2,1-3H3
InChIKeyIKUIABFSAMONMZ-UHFFFAOYSA-N
MW454.56 g/mol
LogP5.62
Rot. Bonds7

About methyl 4-[[4-fluoro-1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate

methyl 4-[[4-fluoro-1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate (PubChem CID 118212035) has the molecular formula C27H32F2N2O2 and a molecular weight of 454.56 g/mol. Its IUPAC name is methyl 4-[[4-fluoro-1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-fluoro-1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate
PubChem CID118212035
Molecular FormulaC27H32F2N2O2
Molecular Weight454.56 g/mol
Exact Mass454.24
IUPAC Namemethyl 4-[[4-fluoro-1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2cn(CC3CCN(CC(C)(C)F)CC3)c3cccc(F)c23)cc1
InChIInChI=1S/C27H32F2N2O2/c1-27(2,29)18-30-13-11-20(12-14-30)16-31-17-22(25-23(28)5-4-6-24(25)31)15-19-7-9-21(10-8-19)26(32)33-3/h4-10,17,20H,11-16,18H2,1-3H3
InChIKeyIKUIABFSAMONMZ-UHFFFAOYSA-N
XLogP5.62
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.56
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[4-fluoro-1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate
CID 118212123
methyl 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]-2-propylindol-3-yl]methyl]benzoate
CID 118211818
methyl 4-[[2-(3,6-dihydro-2H-pyran-4-yl)-1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate
CID 118211897
4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]benzamide;hydrate
CID 158120402
methyl 4-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate;oxalic acid
CID 71780888
methyl 4-[[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate
CID 118211888
methyl 4-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoate
CID 90032957
methyl 4-[[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate
CID 90495331
methyl 6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-3-carboxylate
CID 90017587
5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-[[3-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]methyl]benzonitrile
CID 146228900
ethyl 3-fluoro-4-[[1-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate
CID 118211671
methyl 4-[[1-[[1-[(4-fluorooxan-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate
CID 118211927

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-fluoro-1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-fluoro-1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate (CID 118212035) is methyl 4-[[4-fluoro-1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-fluoro-1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-fluoro-1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate is COC(=O)c1ccc(Cc2cn(CC3CCN(CC(C)(C)F)CC3)c3cccc(F)c23)cc1.
What is the InChIKey of methyl 4-[[4-fluoro-1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate?
The InChIKey is IKUIABFSAMONMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N2O2/c1-27(2,29)18-30-13-11-20(12-14-30)16-31-17-22(25-23(28)5-4-6-24(25)31)15-19-7-9-21(10-8-19)26(32)33-3/h4-10,17,20H,11-16,18H2,1-3H3.
What are the key properties of methyl 4-[[4-fluoro-1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate?
methyl 4-[[4-fluoro-1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate has a molecular weight of 454.56 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-fluoro-1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate is sourced from PubChem (CID 118212035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).