1,3-benzodioxol-5-yl-[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]methanone

C28H25FN2O3 — CID 46089959

IUPAC1,3-benzodioxol-5-yl-[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCC(c2cn(Cc3cccc(F)c3)c3ccccc23)CC1
InChIInChI=1S/C28H25FN2O3/c29-22-5-3-4-19(14-22)16-31-17-24(23-6-1-2-7-25(23)31)20-10-12-30(13-11-20)28(32)21-8-9-26-27(15-21)34-18-33-26/h1-9,14-15,17,20H,10-13,16,18H2
InChIKeySGAYBJVWNMHWAK-UHFFFAOYSA-N
MW456.52 g/mol
LogP5.58
Rot. Bonds4

About 1,3-benzodioxol-5-yl-[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]methanone

1,3-benzodioxol-5-yl-[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]methanone (PubChem CID 46089959) has the molecular formula C28H25FN2O3 and a molecular weight of 456.52 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]methanone
PubChem CID46089959
Molecular FormulaC28H25FN2O3
Molecular Weight456.52 g/mol
Exact Mass456.18
IUPAC Name1,3-benzodioxol-5-yl-[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCC(c2cn(Cc3cccc(F)c3)c3ccccc23)CC1
InChIInChI=1S/C28H25FN2O3/c29-22-5-3-4-19(14-22)16-31-17-24(23-6-1-2-7-25(23)31)20-10-12-30(13-11-20)28(32)21-8-9-26-27(15-21)34-18-33-26/h1-9,14-15,17,20H,10-13,16,18H2
InChIKeySGAYBJVWNMHWAK-UHFFFAOYSA-N
XLogP5.58
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]methanone (CID 46089959) is 1,3-benzodioxol-5-yl-[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]methanone is O=C(c1ccc2c(c1)OCO2)N1CCC(c2cn(Cc3cccc(F)c3)c3ccccc23)CC1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]methanone?
The InChIKey is SGAYBJVWNMHWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O3/c29-22-5-3-4-19(14-22)16-31-17-24(23-6-1-2-7-25(23)31)20-10-12-30(13-11-20)28(32)21-8-9-26-27(15-21)34-18-33-26/h1-9,14-15,17,20H,10-13,16,18H2.
What are the key properties of 1,3-benzodioxol-5-yl-[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]methanone?
1,3-benzodioxol-5-yl-[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]methanone has a molecular weight of 456.52 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 46089959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).