3-(1-benzylpiperidin-4-yl)-1-(1-butyl-2,3-dihydroindol-5-yl)propan-1-one

C27H36N2O — CID 10024209

IUPAC3-(1-benzylpiperidin-4-yl)-1-(1-butyl-2,3-dihydroindol-5-yl)propan-1-one
SMILESCCCCN1CCc2cc(C(=O)CCC3CCN(Cc4ccccc4)CC3)ccc21
InChIInChI=1S/C27H36N2O/c1-2-3-16-29-19-15-24-20-25(10-11-26(24)29)27(30)12-9-22-13-17-28(18-14-22)21-23-7-5-4-6-8-23/h4-8,10-11,20,22H,2-3,9,12-19,21H2,1H3
InChIKeyOXEYNPROGKVXDG-UHFFFAOYSA-N
MW404.60 g/mol
LogP5.72
Rot. Bonds9

About 3-(1-benzylpiperidin-4-yl)-1-(1-butyl-2,3-dihydroindol-5-yl)propan-1-one

3-(1-benzylpiperidin-4-yl)-1-(1-butyl-2,3-dihydroindol-5-yl)propan-1-one (PubChem CID 10024209) has the molecular formula C27H36N2O and a molecular weight of 404.60 g/mol. Its IUPAC name is 3-(1-benzylpiperidin-4-yl)-1-(1-butyl-2,3-dihydroindol-5-yl)propan-1-one.

Molecular Properties

Compound Name3-(1-benzylpiperidin-4-yl)-1-(1-butyl-2,3-dihydroindol-5-yl)propan-1-one
PubChem CID10024209
Molecular FormulaC27H36N2O
Molecular Weight404.60 g/mol
Exact Mass404.28
IUPAC Name3-(1-benzylpiperidin-4-yl)-1-(1-butyl-2,3-dihydroindol-5-yl)propan-1-one
SMILESCCCCN1CCc2cc(C(=O)CCC3CCN(Cc4ccccc4)CC3)ccc21
InChIInChI=1S/C27H36N2O/c1-2-3-16-29-19-15-24-20-25(10-11-26(24)29)27(30)12-9-22-13-17-28(18-14-22)21-23-7-5-4-6-8-23/h4-8,10-11,20,22H,2-3,9,12-19,21H2,1H3
InChIKeyOXEYNPROGKVXDG-UHFFFAOYSA-N
XLogP5.72
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpiperidin-4-yl)-1-(1-butyl-2,3-dihydroindol-5-yl)propan-1-one?
The IUPAC name of 3-(1-benzylpiperidin-4-yl)-1-(1-butyl-2,3-dihydroindol-5-yl)propan-1-one (CID 10024209) is 3-(1-benzylpiperidin-4-yl)-1-(1-butyl-2,3-dihydroindol-5-yl)propan-1-one.
What is the SMILES notation for 3-(1-benzylpiperidin-4-yl)-1-(1-butyl-2,3-dihydroindol-5-yl)propan-1-one?
The canonical SMILES for 3-(1-benzylpiperidin-4-yl)-1-(1-butyl-2,3-dihydroindol-5-yl)propan-1-one is CCCCN1CCc2cc(C(=O)CCC3CCN(Cc4ccccc4)CC3)ccc21.
What is the InChIKey of 3-(1-benzylpiperidin-4-yl)-1-(1-butyl-2,3-dihydroindol-5-yl)propan-1-one?
The InChIKey is OXEYNPROGKVXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O/c1-2-3-16-29-19-15-24-20-25(10-11-26(24)29)27(30)12-9-22-13-17-28(18-14-22)21-23-7-5-4-6-8-23/h4-8,10-11,20,22H,2-3,9,12-19,21H2,1H3.
What are the key properties of 3-(1-benzylpiperidin-4-yl)-1-(1-butyl-2,3-dihydroindol-5-yl)propan-1-one?
3-(1-benzylpiperidin-4-yl)-1-(1-butyl-2,3-dihydroindol-5-yl)propan-1-one has a molecular weight of 404.60 g/mol, XLogP of 5.72, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpiperidin-4-yl)-1-(1-butyl-2,3-dihydroindol-5-yl)propan-1-one is sourced from PubChem (CID 10024209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).