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

C32H39FN2O3 — CID 118211897

IUPACmethyl 4-[[2-(3,6-dihydro-2H-pyran-4-yl)-1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2c(C3=CCOCC3)n(CC3CCN(CC(C)(C)F)CC3)c3ccccc23)cc1
InChIInChI=1S/C32H39FN2O3/c1-32(2,33)22-34-16-12-24(13-17-34)21-35-29-7-5-4-6-27(29)28(30(35)25-14-18-38-19-15-25)20-23-8-10-26(11-9-23)31(36)37-3/h4-11,14,24H,12-13,15-22H2,1-3H3
InChIKeyFFZBFPQIHZLDDT-UHFFFAOYSA-N
MW518.67 g/mol
LogP6.28
Rot. Bonds8

About 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

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 (PubChem CID 118211897) has the molecular formula C32H39FN2O3 and a molecular weight of 518.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 4-[[2-(3,6-dihydro-2H-pyran-4-yl)-1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate
PubChem CID118211897
Molecular FormulaC32H39FN2O3
Molecular Weight518.67 g/mol
Exact Mass518.29
IUPAC Namemethyl 4-[[2-(3,6-dihydro-2H-pyran-4-yl)-1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2c(C3=CCOCC3)n(CC3CCN(CC(C)(C)F)CC3)c3ccccc23)cc1
InChIInChI=1S/C32H39FN2O3/c1-32(2,33)22-34-16-12-24(13-17-34)21-35-29-7-5-4-6-27(29)28(30(35)25-14-18-38-19-15-25)20-23-8-10-26(11-9-23)31(36)37-3/h4-11,14,24H,12-13,15-22H2,1-3H3
InChIKeyFFZBFPQIHZLDDT-UHFFFAOYSA-N
XLogP6.28
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.67
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc(Cc2c(C3=CCOCC3)n(CC3CCN(CC(C)(C)F)CC3)c3ccccc23)cc1.
What is the InChIKey of 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?
The InChIKey is FFZBFPQIHZLDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN2O3/c1-32(2,33)22-34-16-12-24(13-17-34)21-35-29-7-5-4-6-27(29)28(30(35)25-14-18-38-19-15-25)20-23-8-10-26(11-9-23)31(36)37-3/h4-11,14,24H,12-13,15-22H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 518.67 g/mol, XLogP of 6.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118211897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).