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

C28H38N2O — CID 10093505

IUPAC3-(1-benzylpiperidin-4-yl)-1-(1-pentyl-2,3-dihydroindol-5-yl)propan-1-one
SMILESCCCCCN1CCc2cc(C(=O)CCC3CCN(Cc4ccccc4)CC3)ccc21
InChIInChI=1S/C28H38N2O/c1-2-3-7-17-30-20-16-25-21-26(11-12-27(25)30)28(31)13-10-23-14-18-29(19-15-23)22-24-8-5-4-6-9-24/h4-6,8-9,11-12,21,23H,2-3,7,10,13-20,22H2,1H3
InChIKeyGDTZPIJTUNXMBK-UHFFFAOYSA-N
MW418.63 g/mol
LogP6.11
Rot. Bonds10

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

3-(1-benzylpiperidin-4-yl)-1-(1-pentyl-2,3-dihydroindol-5-yl)propan-1-one (PubChem CID 10093505) has the molecular formula C28H38N2O and a molecular weight of 418.63 g/mol. Its IUPAC name is 3-(1-benzylpiperidin-4-yl)-1-(1-pentyl-2,3-dihydroindol-5-yl)propan-1-one.

Molecular Properties

Compound Name3-(1-benzylpiperidin-4-yl)-1-(1-pentyl-2,3-dihydroindol-5-yl)propan-1-one
PubChem CID10093505
Molecular FormulaC28H38N2O
Molecular Weight418.63 g/mol
Exact Mass418.30
IUPAC Name3-(1-benzylpiperidin-4-yl)-1-(1-pentyl-2,3-dihydroindol-5-yl)propan-1-one
SMILESCCCCCN1CCc2cc(C(=O)CCC3CCN(Cc4ccccc4)CC3)ccc21
InChIInChI=1S/C28H38N2O/c1-2-3-7-17-30-20-16-25-21-26(11-12-27(25)30)28(31)13-10-23-14-18-29(19-15-23)22-24-8-5-4-6-9-24/h4-6,8-9,11-12,21,23H,2-3,7,10,13-20,22H2,1H3
InChIKeyGDTZPIJTUNXMBK-UHFFFAOYSA-N
XLogP6.11
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.63
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpiperidin-4-yl)-1-(1-pentyl-2,3-dihydroindol-5-yl)propan-1-one?
The IUPAC name of 3-(1-benzylpiperidin-4-yl)-1-(1-pentyl-2,3-dihydroindol-5-yl)propan-1-one (CID 10093505) is 3-(1-benzylpiperidin-4-yl)-1-(1-pentyl-2,3-dihydroindol-5-yl)propan-1-one.
What is the SMILES notation for 3-(1-benzylpiperidin-4-yl)-1-(1-pentyl-2,3-dihydroindol-5-yl)propan-1-one?
The canonical SMILES for 3-(1-benzylpiperidin-4-yl)-1-(1-pentyl-2,3-dihydroindol-5-yl)propan-1-one is CCCCCN1CCc2cc(C(=O)CCC3CCN(Cc4ccccc4)CC3)ccc21.
What is the InChIKey of 3-(1-benzylpiperidin-4-yl)-1-(1-pentyl-2,3-dihydroindol-5-yl)propan-1-one?
The InChIKey is GDTZPIJTUNXMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O/c1-2-3-7-17-30-20-16-25-21-26(11-12-27(25)30)28(31)13-10-23-14-18-29(19-15-23)22-24-8-5-4-6-9-24/h4-6,8-9,11-12,21,23H,2-3,7,10,13-20,22H2,1H3.
What are the key properties of 3-(1-benzylpiperidin-4-yl)-1-(1-pentyl-2,3-dihydroindol-5-yl)propan-1-one?
3-(1-benzylpiperidin-4-yl)-1-(1-pentyl-2,3-dihydroindol-5-yl)propan-1-one has a molecular weight of 418.63 g/mol, XLogP of 6.11, 10 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-pentyl-2,3-dihydroindol-5-yl)propan-1-one is sourced from PubChem (CID 10093505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).