(E)-1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one

C20H29N3O — CID 154872105

IUPAC(E)-1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCC(CN2CCc3ccccc32)CC1
InChIInChI=1S/C20H29N3O/c1-21(2)12-5-8-20(24)22-13-9-17(10-14-22)16-23-15-11-18-6-3-4-7-19(18)23/h3-8,17H,9-16H2,1-2H3/b8-5+
InChIKeyUAFNWFOWEWHODG-VMPITWQZSA-N
MW327.47 g/mol
LogP2.41
Rot. Bonds5

About (E)-1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one

(E)-1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 154872105) has the molecular formula C20H29N3O and a molecular weight of 327.47 g/mol. Its IUPAC name is (E)-1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
PubChem CID154872105
Molecular FormulaC20H29N3O
Molecular Weight327.47 g/mol
Exact Mass327.23
IUPAC Name(E)-1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCC(CN2CCc3ccccc32)CC1
InChIInChI=1S/C20H29N3O/c1-21(2)12-5-8-20(24)22-13-9-17(10-14-22)16-23-15-11-18-6-3-4-7-19(18)23/h3-8,17H,9-16H2,1-2H3/b8-5+
InChIKeyUAFNWFOWEWHODG-VMPITWQZSA-N
XLogP2.41
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[benzyl(methyl)amino]-1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]ethanone
CID 86936566
(2R)-2-amino-1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 119861404
[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone
CID 120939908
(2S)-2-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]butanoic acid
CID 124623164
3-(3,4-difluorophenyl)-1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 86936518
[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]-(6-propan-2-yloxy-3-pyridinyl)methanone
CID 86936569
lithium 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate
CID 142547771
1-(cyclopentylmethyl)-3,4-dihydro-2H-quinoline
CID 82078705
1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
CID 86936560
(E)-1-(4-butan-2-ylpiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one
CID 139479032
[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
CID 86936536
1-(4-benzylpiperidin-1-yl)-3-(2,3-dihydroindol-1-yl)propan-1-one
CID 109032481

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The IUPAC name of (E)-1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one (CID 154872105) is (E)-1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one is CN(C)C/C=C/C(=O)N1CCC(CN2CCc3ccccc32)CC1.
What is the InChIKey of (E)-1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The InChIKey is UAFNWFOWEWHODG-VMPITWQZSA-N. The full InChI is InChI=1S/C20H29N3O/c1-21(2)12-5-8-20(24)22-13-9-17(10-14-22)16-23-15-11-18-6-3-4-7-19(18)23/h3-8,17H,9-16H2,1-2H3/b8-5+.
What are the key properties of (E)-1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
(E)-1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 327.47 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 154872105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).