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

C30H39FN2O2 — CID 118211818

IUPACmethyl 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]-2-propylindol-3-yl]methyl]benzoate
SMILESCCCc1c(Cc2ccc(C(=O)OC)cc2)c2ccccc2n1CC1CCN(CC(C)(C)F)CC1
InChIInChI=1S/C30H39FN2O2/c1-5-8-27-26(19-22-11-13-24(14-12-22)29(34)35-4)25-9-6-7-10-28(25)33(27)20-23-15-17-32(18-16-23)21-30(2,3)31/h6-7,9-14,23H,5,8,15-21H2,1-4H3
InChIKeyASWAFORZVCGITK-UHFFFAOYSA-N
MW478.65 g/mol
LogP6.43
Rot. Bonds9

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

methyl 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]-2-propylindol-3-yl]methyl]benzoate (PubChem CID 118211818) has the molecular formula C30H39FN2O2 and a molecular weight of 478.65 g/mol. Its IUPAC name is methyl 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]-2-propylindol-3-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]-2-propylindol-3-yl]methyl]benzoate
PubChem CID118211818
Molecular FormulaC30H39FN2O2
Molecular Weight478.65 g/mol
Exact Mass478.30
IUPAC Namemethyl 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]-2-propylindol-3-yl]methyl]benzoate
SMILESCCCc1c(Cc2ccc(C(=O)OC)cc2)c2ccccc2n1CC1CCN(CC(C)(C)F)CC1
InChIInChI=1S/C30H39FN2O2/c1-5-8-27-26(19-22-11-13-24(14-12-22)29(34)35-4)25-9-6-7-10-28(25)33(27)20-23-15-17-32(18-16-23)21-30(2,3)31/h6-7,9-14,23H,5,8,15-21H2,1-4H3
InChIKeyASWAFORZVCGITK-UHFFFAOYSA-N
XLogP6.43
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.65
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]-2-propylindol-3-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]-2-propylindol-3-yl]methyl]benzoate (CID 118211818) is methyl 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]-2-propylindol-3-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]-2-propylindol-3-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]-2-propylindol-3-yl]methyl]benzoate is CCCc1c(Cc2ccc(C(=O)OC)cc2)c2ccccc2n1CC1CCN(CC(C)(C)F)CC1.
What is the InChIKey of methyl 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]-2-propylindol-3-yl]methyl]benzoate?
The InChIKey is ASWAFORZVCGITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN2O2/c1-5-8-27-26(19-22-11-13-24(14-12-22)29(34)35-4)25-9-6-7-10-28(25)33(27)20-23-15-17-32(18-16-23)21-30(2,3)31/h6-7,9-14,23H,5,8,15-21H2,1-4H3.
What are the key properties of methyl 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]-2-propylindol-3-yl]methyl]benzoate?
methyl 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]-2-propylindol-3-yl]methyl]benzoate has a molecular weight of 478.65 g/mol, XLogP of 6.43, 9 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]-2-propylindol-3-yl]methyl]benzoate is sourced from PubChem (CID 118211818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).