(2E)-2-[3-(1-methylpiperidin-4-yl)propylidene]-3H-inden-1-one

C18H23NO — CID 15153357

IUPAC(2E)-2-[3-(1-methylpiperidin-4-yl)propylidene]-3H-inden-1-one
SMILESCN1CCC(CC/C=C2\Cc3ccccc3C2=O)CC1
InChIInChI=1S/C18H23NO/c1-19-11-9-14(10-12-19)5-4-7-16-13-15-6-2-3-8-17(15)18(16)20/h2-3,6-8,14H,4-5,9-13H2,1H3/b16-7+
InChIKeyOMPBSOCJDMTCKX-FRKPEAEDSA-N
MW269.39 g/mol
LogP3.47
Rot. Bonds3

About (2E)-2-[3-(1-methylpiperidin-4-yl)propylidene]-3H-inden-1-one

(2E)-2-[3-(1-methylpiperidin-4-yl)propylidene]-3H-inden-1-one (PubChem CID 15153357) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is (2E)-2-[3-(1-methylpiperidin-4-yl)propylidene]-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-[3-(1-methylpiperidin-4-yl)propylidene]-3H-inden-1-one
PubChem CID15153357
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC Name(2E)-2-[3-(1-methylpiperidin-4-yl)propylidene]-3H-inden-1-one
SMILESCN1CCC(CC/C=C2\Cc3ccccc3C2=O)CC1
InChIInChI=1S/C18H23NO/c1-19-11-9-14(10-12-19)5-4-7-16-13-15-6-2-3-8-17(15)18(16)20/h2-3,6-8,14H,4-5,9-13H2,1H3/b16-7+
InChIKeyOMPBSOCJDMTCKX-FRKPEAEDSA-N
XLogP3.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[3-(1-methylpiperidin-4-yl)propylidene]-3H-inden-1-one?
The IUPAC name of (2E)-2-[3-(1-methylpiperidin-4-yl)propylidene]-3H-inden-1-one (CID 15153357) is (2E)-2-[3-(1-methylpiperidin-4-yl)propylidene]-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[3-(1-methylpiperidin-4-yl)propylidene]-3H-inden-1-one?
The canonical SMILES for (2E)-2-[3-(1-methylpiperidin-4-yl)propylidene]-3H-inden-1-one is CN1CCC(CC/C=C2\Cc3ccccc3C2=O)CC1.
What is the InChIKey of (2E)-2-[3-(1-methylpiperidin-4-yl)propylidene]-3H-inden-1-one?
The InChIKey is OMPBSOCJDMTCKX-FRKPEAEDSA-N. The full InChI is InChI=1S/C18H23NO/c1-19-11-9-14(10-12-19)5-4-7-16-13-15-6-2-3-8-17(15)18(16)20/h2-3,6-8,14H,4-5,9-13H2,1H3/b16-7+.
What are the key properties of (2E)-2-[3-(1-methylpiperidin-4-yl)propylidene]-3H-inden-1-one?
(2E)-2-[3-(1-methylpiperidin-4-yl)propylidene]-3H-inden-1-one has a molecular weight of 269.39 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[3-(1-methylpiperidin-4-yl)propylidene]-3H-inden-1-one is sourced from PubChem (CID 15153357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).