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

C32H36FN3O2 — CID 118211922

IUPACmethyl 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]-2-pyridin-4-ylindol-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2c(-c3ccncc3)n(CC3CCN(CC(C)(C)F)CC3)c3ccccc23)cc1
InChIInChI=1S/C32H36FN3O2/c1-32(2,33)22-35-18-14-24(15-19-35)21-36-29-7-5-4-6-27(29)28(30(36)25-12-16-34-17-13-25)20-23-8-10-26(11-9-23)31(37)38-3/h4-13,16-17,24H,14-15,18-22H2,1-3H3
InChIKeyVWMLJFROEWFPAJ-UHFFFAOYSA-N
MW513.66 g/mol
LogP6.54
Rot. Bonds8

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

methyl 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]-2-pyridin-4-ylindol-3-yl]methyl]benzoate (PubChem CID 118211922) has the molecular formula C32H36FN3O2 and a molecular weight of 513.66 g/mol. Its IUPAC name is methyl 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]-2-pyridin-4-ylindol-3-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]-2-pyridin-4-ylindol-3-yl]methyl]benzoate
PubChem CID118211922
Molecular FormulaC32H36FN3O2
Molecular Weight513.66 g/mol
Exact Mass513.28
IUPAC Namemethyl 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]-2-pyridin-4-ylindol-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2c(-c3ccncc3)n(CC3CCN(CC(C)(C)F)CC3)c3ccccc23)cc1
InChIInChI=1S/C32H36FN3O2/c1-32(2,33)22-35-18-14-24(15-19-35)21-36-29-7-5-4-6-27(29)28(30(36)25-12-16-34-17-13-25)20-23-8-10-26(11-9-23)31(37)38-3/h4-13,16-17,24H,14-15,18-22H2,1-3H3
InChIKeyVWMLJFROEWFPAJ-UHFFFAOYSA-N
XLogP6.54
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.66
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-pyridin-4-ylindol-3-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]-2-pyridin-4-ylindol-3-yl]methyl]benzoate (CID 118211922) is methyl 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]-2-pyridin-4-ylindol-3-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]-2-pyridin-4-ylindol-3-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]-2-pyridin-4-ylindol-3-yl]methyl]benzoate is COC(=O)c1ccc(Cc2c(-c3ccncc3)n(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]-2-pyridin-4-ylindol-3-yl]methyl]benzoate?
The InChIKey is VWMLJFROEWFPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN3O2/c1-32(2,33)22-35-18-14-24(15-19-35)21-36-29-7-5-4-6-27(29)28(30(36)25-12-16-34-17-13-25)20-23-8-10-26(11-9-23)31(37)38-3/h4-13,16-17,24H,14-15,18-22H2,1-3H3.
What are the key properties of methyl 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]-2-pyridin-4-ylindol-3-yl]methyl]benzoate?
methyl 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]-2-pyridin-4-ylindol-3-yl]methyl]benzoate has a molecular weight of 513.66 g/mol, XLogP of 6.54, 8 rotatable bonds, 0 hydrogen bond donors, and 5 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-pyridin-4-ylindol-3-yl]methyl]benzoate is sourced from PubChem (CID 118211922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).