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

C27H33FN2O2 — CID 118212123

IUPACmethyl 4-[[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)c3ccccc23)cc1
InChIInChI=1S/C27H33FN2O2/c1-27(2,28)19-29-14-12-21(13-15-29)17-30-18-23(24-6-4-5-7-25(24)30)16-20-8-10-22(11-9-20)26(31)32-3/h4-11,18,21H,12-17,19H2,1-3H3
InChIKeyYUDSJNNJCWRQSW-UHFFFAOYSA-N
MW436.57 g/mol
LogP5.48
Rot. Bonds7

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

methyl 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate (PubChem CID 118212123) has the molecular formula C27H33FN2O2 and a molecular weight of 436.57 g/mol. Its IUPAC name is methyl 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate
PubChem CID118212123
Molecular FormulaC27H33FN2O2
Molecular Weight436.57 g/mol
Exact Mass436.25
IUPAC Namemethyl 4-[[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)c3ccccc23)cc1
InChIInChI=1S/C27H33FN2O2/c1-27(2,28)19-29-14-12-21(13-15-29)17-30-18-23(24-6-4-5-7-25(24)30)16-20-8-10-22(11-9-20)26(31)32-3/h4-11,18,21H,12-17,19H2,1-3H3
InChIKeyYUDSJNNJCWRQSW-UHFFFAOYSA-N
XLogP5.48
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.57
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate (CID 118212123) is methyl 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[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)c3ccccc23)cc1.
What is the InChIKey of methyl 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate?
The InChIKey is YUDSJNNJCWRQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN2O2/c1-27(2,28)19-29-14-12-21(13-15-29)17-30-18-23(24-6-4-5-7-25(24)30)16-20-8-10-22(11-9-20)26(31)32-3/h4-11,18,21H,12-17,19H2,1-3H3.
What are the key properties of methyl 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate?
methyl 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate has a molecular weight of 436.57 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate is sourced from PubChem (CID 118212123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).