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

C30H37FN2O3 — CID 118211927

IUPACmethyl 4-[[1-[[1-[(4-fluorooxan-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2c(C)n(CC3CCN(CC4(F)CCOCC4)CC3)c3ccccc23)cc1
InChIInChI=1S/C30H37FN2O3/c1-22-27(19-23-7-9-25(10-8-23)29(34)35-2)26-5-3-4-6-28(26)33(22)20-24-11-15-32(16-12-24)21-30(31)13-17-36-18-14-30/h3-10,24H,11-21H2,1-2H3
InChIKeyVHAVUAPMZUMDBF-UHFFFAOYSA-N
MW492.64 g/mol
LogP5.56
Rot. Bonds7

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

methyl 4-[[1-[[1-[(4-fluorooxan-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate (PubChem CID 118211927) has the molecular formula C30H37FN2O3 and a molecular weight of 492.64 g/mol. Its IUPAC name is methyl 4-[[1-[[1-[(4-fluorooxan-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-[[1-[(4-fluorooxan-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate
PubChem CID118211927
Molecular FormulaC30H37FN2O3
Molecular Weight492.64 g/mol
Exact Mass492.28
IUPAC Namemethyl 4-[[1-[[1-[(4-fluorooxan-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2c(C)n(CC3CCN(CC4(F)CCOCC4)CC3)c3ccccc23)cc1
InChIInChI=1S/C30H37FN2O3/c1-22-27(19-23-7-9-25(10-8-23)29(34)35-2)26-5-3-4-6-28(26)33(22)20-24-11-15-32(16-12-24)21-30(31)13-17-36-18-14-30/h3-10,24H,11-21H2,1-2H3
InChIKeyVHAVUAPMZUMDBF-UHFFFAOYSA-N
XLogP5.56
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.64
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-fluorooxan-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[1-[[1-[(4-fluorooxan-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate (CID 118211927) is methyl 4-[[1-[[1-[(4-fluorooxan-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[1-[[1-[(4-fluorooxan-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[1-[[1-[(4-fluorooxan-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate is COC(=O)c1ccc(Cc2c(C)n(CC3CCN(CC4(F)CCOCC4)CC3)c3ccccc23)cc1.
What is the InChIKey of methyl 4-[[1-[[1-[(4-fluorooxan-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate?
The InChIKey is VHAVUAPMZUMDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN2O3/c1-22-27(19-23-7-9-25(10-8-23)29(34)35-2)26-5-3-4-6-28(26)33(22)20-24-11-15-32(16-12-24)21-30(31)13-17-36-18-14-30/h3-10,24H,11-21H2,1-2H3.
What are the key properties of methyl 4-[[1-[[1-[(4-fluorooxan-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate?
methyl 4-[[1-[[1-[(4-fluorooxan-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate has a molecular weight of 492.64 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[[1-[(4-fluorooxan-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate is sourced from PubChem (CID 118211927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).