methyl 4-[[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate

C31H33FN2O2 — CID 118211888

IUPACmethyl 4-[[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2c(C)n(CC3CCN(Cc4ccc(F)cc4)CC3)c3ccccc23)cc1
InChIInChI=1S/C31H33FN2O2/c1-22-29(19-23-7-11-26(12-8-23)31(35)36-2)28-5-3-4-6-30(28)34(22)21-25-15-17-33(18-16-25)20-24-9-13-27(32)14-10-24/h3-14,25H,15-21H2,1-2H3
InChIKeyRGIDJYOWWHICOC-UHFFFAOYSA-N
MW484.62 g/mol
LogP6.38
Rot. Bonds7

About methyl 4-[[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate

methyl 4-[[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate (PubChem CID 118211888) has the molecular formula C31H33FN2O2 and a molecular weight of 484.62 g/mol. Its IUPAC name is methyl 4-[[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate
PubChem CID118211888
Molecular FormulaC31H33FN2O2
Molecular Weight484.62 g/mol
Exact Mass484.25
IUPAC Namemethyl 4-[[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2c(C)n(CC3CCN(Cc4ccc(F)cc4)CC3)c3ccccc23)cc1
InChIInChI=1S/C31H33FN2O2/c1-22-29(19-23-7-11-26(12-8-23)31(35)36-2)28-5-3-4-6-30(28)34(22)21-25-15-17-33(18-16-25)20-24-9-13-27(32)14-10-24/h3-14,25H,15-21H2,1-2H3
InChIKeyRGIDJYOWWHICOC-UHFFFAOYSA-N
XLogP6.38
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.62
LogP ≤ 56.38
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-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate (CID 118211888) is methyl 4-[[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate is COC(=O)c1ccc(Cc2c(C)n(CC3CCN(Cc4ccc(F)cc4)CC3)c3ccccc23)cc1.
What is the InChIKey of methyl 4-[[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate?
The InChIKey is RGIDJYOWWHICOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN2O2/c1-22-29(19-23-7-11-26(12-8-23)31(35)36-2)28-5-3-4-6-30(28)34(22)21-25-15-17-33(18-16-25)20-24-9-13-27(32)14-10-24/h3-14,25H,15-21H2,1-2H3.
What are the key properties of methyl 4-[[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate?
methyl 4-[[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate has a molecular weight of 484.62 g/mol, XLogP of 6.38, 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-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate is sourced from PubChem (CID 118211888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).