3-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1-(1-methylindazol-3-yl)prop-2-en-1-one

C23H24ClN3O — CID 67881230

IUPAC3-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1-(1-methylindazol-3-yl)prop-2-en-1-one
SMILESCn1nc(C(=O)C=CC2CCN(Cc3ccccc3Cl)CC2)c2ccccc21
InChIInChI=1S/C23H24ClN3O/c1-26-21-9-5-3-7-19(21)23(25-26)22(28)11-10-17-12-14-27(15-13-17)16-18-6-2-4-8-20(18)24/h2-11,17H,12-16H2,1H3
InChIKeyXFBMQSUEEYEJJL-UHFFFAOYSA-N
MW393.92 g/mol
LogP4.88
Rot. Bonds5

About 3-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1-(1-methylindazol-3-yl)prop-2-en-1-one

3-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1-(1-methylindazol-3-yl)prop-2-en-1-one (PubChem CID 67881230) has the molecular formula C23H24ClN3O and a molecular weight of 393.92 g/mol. Its IUPAC name is 3-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1-(1-methylindazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1-(1-methylindazol-3-yl)prop-2-en-1-one
PubChem CID67881230
Molecular FormulaC23H24ClN3O
Molecular Weight393.92 g/mol
Exact Mass393.16
IUPAC Name3-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1-(1-methylindazol-3-yl)prop-2-en-1-one
SMILESCn1nc(C(=O)C=CC2CCN(Cc3ccccc3Cl)CC2)c2ccccc21
InChIInChI=1S/C23H24ClN3O/c1-26-21-9-5-3-7-19(21)23(25-26)22(28)11-10-17-12-14-27(15-13-17)16-18-6-2-4-8-20(18)24/h2-11,17H,12-16H2,1H3
InChIKeyXFBMQSUEEYEJJL-UHFFFAOYSA-N
XLogP4.88
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1-(1-methylindazol-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

Related Compounds

N-[(2-chlorophenyl)methyl]-1-methylindazole-3-carboxamide
CID 71822183
[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-cyclopropylmethanone
CID 155674268
1-[(2-chlorophenyl)methyl]piperidine-4-carboxamide
CID 3889228
1-[(2-chlorophenyl)methyl]pyrrolidine-3-carbaldehyde
CID 102548694
cyclobutyl-(1-methylindazol-3-yl)methanone
CID 103125487
3-(1-benzylpiperidin-4-yl)-1-(4-chloro-1-methylindazol-3-yl)propan-1-one
CID 170857825
1-cyclopropyl-3-(1-methylindazol-3-yl)propane-1,3-dione
CID 103119190
1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-methylbutan-1-one
CID 155674278
N-[(4-chlorocyclohexyl)methyl]-1-methylindazole-3-carboxamide
CID 106133570
(1-methylindazol-3-yl)-pyrrolidin-1-ylmethanone
CID 110848618
[2-(chloromethyl)piperidin-1-yl]-(1-methylindazol-3-yl)methanone
CID 103122365
[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 25250006

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1-(1-methylindazol-3-yl)prop-2-en-1-one?
The IUPAC name of 3-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1-(1-methylindazol-3-yl)prop-2-en-1-one (CID 67881230) is 3-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1-(1-methylindazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1-(1-methylindazol-3-yl)prop-2-en-1-one?
The canonical SMILES for 3-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1-(1-methylindazol-3-yl)prop-2-en-1-one is Cn1nc(C(=O)C=CC2CCN(Cc3ccccc3Cl)CC2)c2ccccc21.
What is the InChIKey of 3-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1-(1-methylindazol-3-yl)prop-2-en-1-one?
The InChIKey is XFBMQSUEEYEJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O/c1-26-21-9-5-3-7-19(21)23(25-26)22(28)11-10-17-12-14-27(15-13-17)16-18-6-2-4-8-20(18)24/h2-11,17H,12-16H2,1H3.
What are the key properties of 3-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1-(1-methylindazol-3-yl)prop-2-en-1-one?
3-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1-(1-methylindazol-3-yl)prop-2-en-1-one has a molecular weight of 393.92 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1-(1-methylindazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 67881230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).