3-(1-benzylpiperidin-4-yl)-1-(4-chloro-1-methylindazol-3-yl)propan-1-one

C23H26ClN3O — CID 170857825

IUPAC3-(1-benzylpiperidin-4-yl)-1-(4-chloro-1-methylindazol-3-yl)propan-1-one
SMILESCn1nc(C(=O)CCC2CCN(Cc3ccccc3)CC2)c2c(Cl)cccc21
InChIInChI=1S/C23H26ClN3O/c1-26-20-9-5-8-19(24)22(20)23(25-26)21(28)11-10-17-12-14-27(15-13-17)16-18-6-3-2-4-7-18/h2-9,17H,10-16H2,1H3
InChIKeyABDUZASRBQJXJD-UHFFFAOYSA-N
MW395.93 g/mol
LogP5.10
Rot. Bonds6

About 3-(1-benzylpiperidin-4-yl)-1-(4-chloro-1-methylindazol-3-yl)propan-1-one

3-(1-benzylpiperidin-4-yl)-1-(4-chloro-1-methylindazol-3-yl)propan-1-one (PubChem CID 170857825) has the molecular formula C23H26ClN3O and a molecular weight of 395.93 g/mol. Its IUPAC name is 3-(1-benzylpiperidin-4-yl)-1-(4-chloro-1-methylindazol-3-yl)propan-1-one.

Molecular Properties

Compound Name3-(1-benzylpiperidin-4-yl)-1-(4-chloro-1-methylindazol-3-yl)propan-1-one
PubChem CID170857825
Molecular FormulaC23H26ClN3O
Molecular Weight395.93 g/mol
Exact Mass395.18
IUPAC Name3-(1-benzylpiperidin-4-yl)-1-(4-chloro-1-methylindazol-3-yl)propan-1-one
SMILESCn1nc(C(=O)CCC2CCN(Cc3ccccc3)CC2)c2c(Cl)cccc21
InChIInChI=1S/C23H26ClN3O/c1-26-20-9-5-8-19(24)22(20)23(25-26)21(28)11-10-17-12-14-27(15-13-17)16-18-6-3-2-4-7-18/h2-9,17H,10-16H2,1H3
InChIKeyABDUZASRBQJXJD-UHFFFAOYSA-N
XLogP5.10
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.93
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclopropyl-1-(1-methylindazol-3-yl)propan-1-one
CID 103124770
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CID 82624039
3-(1-benzylpiperidin-4-yl)-1-(2-methyl-3H-benzimidazol-5-yl)propan-1-one
CID 10292083
1-(1,3-benzothiazol-2-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one
CID 15872236
3-[1-[[3-(fluoromethyl)phenyl]methyl]piperidin-4-yl]-1-(1-methylindol-3-yl)propan-1-one
CID 10069100
3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1-(1-methylindol-3-yl)propan-1-one
CID 10429753
1-(1-benzothiophen-2-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one
CID 10155637
3-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1-(1-methylindazol-3-yl)prop-2-en-1-one
CID 67881230
1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-(1-methylpiperidin-4-yl)propan-1-one;dihydrochloride
CID 18620857
1-(1-benzylpiperidin-4-yl)ethanone
CID 910923
3-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]propanoic acid
CID 62216848
1-(1-acetyl-2,3,4,5-tetrahydro-1-benzazepin-8-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one
CID 19108439

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpiperidin-4-yl)-1-(4-chloro-1-methylindazol-3-yl)propan-1-one?
The IUPAC name of 3-(1-benzylpiperidin-4-yl)-1-(4-chloro-1-methylindazol-3-yl)propan-1-one (CID 170857825) is 3-(1-benzylpiperidin-4-yl)-1-(4-chloro-1-methylindazol-3-yl)propan-1-one.
What is the SMILES notation for 3-(1-benzylpiperidin-4-yl)-1-(4-chloro-1-methylindazol-3-yl)propan-1-one?
The canonical SMILES for 3-(1-benzylpiperidin-4-yl)-1-(4-chloro-1-methylindazol-3-yl)propan-1-one is Cn1nc(C(=O)CCC2CCN(Cc3ccccc3)CC2)c2c(Cl)cccc21.
What is the InChIKey of 3-(1-benzylpiperidin-4-yl)-1-(4-chloro-1-methylindazol-3-yl)propan-1-one?
The InChIKey is ABDUZASRBQJXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O/c1-26-20-9-5-8-19(24)22(20)23(25-26)21(28)11-10-17-12-14-27(15-13-17)16-18-6-3-2-4-7-18/h2-9,17H,10-16H2,1H3.
What are the key properties of 3-(1-benzylpiperidin-4-yl)-1-(4-chloro-1-methylindazol-3-yl)propan-1-one?
3-(1-benzylpiperidin-4-yl)-1-(4-chloro-1-methylindazol-3-yl)propan-1-one has a molecular weight of 395.93 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpiperidin-4-yl)-1-(4-chloro-1-methylindazol-3-yl)propan-1-one is sourced from PubChem (CID 170857825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).