(E)-1-(4-methylphenyl)-3-[1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]prop-2-en-1-one

C24H27N3O — CID 6226346

IUPAC(E)-1-(4-methylphenyl)-3-[1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2cn(CN3CCN(C)CC3)c3ccccc23)cc1
InChIInChI=1S/C24H27N3O/c1-19-7-9-20(10-8-19)24(28)12-11-21-17-27(23-6-4-3-5-22(21)23)18-26-15-13-25(2)14-16-26/h3-12,17H,13-16,18H2,1-2H3/b12-11+
InChIKeyMYEKQJSGTSNJHK-VAWYXSNFSA-N
MW373.50 g/mol
LogP4.05
Rot. Bonds5

About (E)-1-(4-methylphenyl)-3-[1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]prop-2-en-1-one

(E)-1-(4-methylphenyl)-3-[1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]prop-2-en-1-one (PubChem CID 6226346) has the molecular formula C24H27N3O and a molecular weight of 373.50 g/mol. Its IUPAC name is (E)-1-(4-methylphenyl)-3-[1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methylphenyl)-3-[1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]prop-2-en-1-one
PubChem CID6226346
Molecular FormulaC24H27N3O
Molecular Weight373.50 g/mol
Exact Mass373.22
IUPAC Name(E)-1-(4-methylphenyl)-3-[1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2cn(CN3CCN(C)CC3)c3ccccc23)cc1
InChIInChI=1S/C24H27N3O/c1-19-7-9-20(10-8-19)24(28)12-11-21-17-27(23-6-4-3-5-22(21)23)18-26-15-13-25(2)14-16-26/h3-12,17H,13-16,18H2,1-2H3/b12-11+
InChIKeyMYEKQJSGTSNJHK-VAWYXSNFSA-N
XLogP4.05
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-(4-methylphenyl)-3-[1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]prop-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

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methylphenyl)-3-[1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-methylphenyl)-3-[1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]prop-2-en-1-one (CID 6226346) is (E)-1-(4-methylphenyl)-3-[1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methylphenyl)-3-[1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methylphenyl)-3-[1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]prop-2-en-1-one is Cc1ccc(C(=O)/C=C/c2cn(CN3CCN(C)CC3)c3ccccc23)cc1.
What is the InChIKey of (E)-1-(4-methylphenyl)-3-[1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]prop-2-en-1-one?
The InChIKey is MYEKQJSGTSNJHK-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H27N3O/c1-19-7-9-20(10-8-19)24(28)12-11-21-17-27(23-6-4-3-5-22(21)23)18-26-15-13-25(2)14-16-26/h3-12,17H,13-16,18H2,1-2H3/b12-11+.
What are the key properties of (E)-1-(4-methylphenyl)-3-[1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]prop-2-en-1-one?
(E)-1-(4-methylphenyl)-3-[1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]prop-2-en-1-one has a molecular weight of 373.50 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methylphenyl)-3-[1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]prop-2-en-1-one is sourced from PubChem (CID 6226346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).