phenyl-[3-[1-(2-phenylethyl)piperidin-4-yl]indazol-1-yl]methanone;hydrochloride

C27H28ClN3O — CID 14032620

IUPACphenyl-[3-[1-(2-phenylethyl)piperidin-4-yl]indazol-1-yl]methanone;hydrochloride
SMILESCl.O=C(c1ccccc1)n1nc(C2CCN(CCc3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C27H27N3O.ClH/c31-27(23-11-5-2-6-12-23)30-25-14-8-7-13-24(25)26(28-30)22-16-19-29(20-17-22)18-15-21-9-3-1-4-10-21;/h1-14,22H,15-20H2;1H
InChIKeyNDYZDQIIXXHDML-UHFFFAOYSA-N
MW445.99 g/mol
LogP5.57
Rot. Bonds5

About phenyl-[3-[1-(2-phenylethyl)piperidin-4-yl]indazol-1-yl]methanone;hydrochloride

phenyl-[3-[1-(2-phenylethyl)piperidin-4-yl]indazol-1-yl]methanone;hydrochloride (PubChem CID 14032620) has the molecular formula C27H28ClN3O and a molecular weight of 445.99 g/mol. Its IUPAC name is phenyl-[3-[1-(2-phenylethyl)piperidin-4-yl]indazol-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Namephenyl-[3-[1-(2-phenylethyl)piperidin-4-yl]indazol-1-yl]methanone;hydrochloride
PubChem CID14032620
Molecular FormulaC27H28ClN3O
Molecular Weight445.99 g/mol
Exact Mass445.19
IUPAC Namephenyl-[3-[1-(2-phenylethyl)piperidin-4-yl]indazol-1-yl]methanone;hydrochloride
SMILESCl.O=C(c1ccccc1)n1nc(C2CCN(CCc3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C27H27N3O.ClH/c31-27(23-11-5-2-6-12-23)30-25-14-8-7-13-24(25)26(28-30)22-16-19-29(20-17-22)18-15-21-9-3-1-4-10-21;/h1-14,22H,15-20H2;1H
InChIKeyNDYZDQIIXXHDML-UHFFFAOYSA-N
XLogP5.57
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.99
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of phenyl-[3-[1-(2-phenylethyl)piperidin-4-yl]indazol-1-yl]methanone;hydrochloride?
The IUPAC name of phenyl-[3-[1-(2-phenylethyl)piperidin-4-yl]indazol-1-yl]methanone;hydrochloride (CID 14032620) is phenyl-[3-[1-(2-phenylethyl)piperidin-4-yl]indazol-1-yl]methanone;hydrochloride.
What is the SMILES notation for phenyl-[3-[1-(2-phenylethyl)piperidin-4-yl]indazol-1-yl]methanone;hydrochloride?
The canonical SMILES for phenyl-[3-[1-(2-phenylethyl)piperidin-4-yl]indazol-1-yl]methanone;hydrochloride is Cl.O=C(c1ccccc1)n1nc(C2CCN(CCc3ccccc3)CC2)c2ccccc21.
What is the InChIKey of phenyl-[3-[1-(2-phenylethyl)piperidin-4-yl]indazol-1-yl]methanone;hydrochloride?
The InChIKey is NDYZDQIIXXHDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O.ClH/c31-27(23-11-5-2-6-12-23)30-25-14-8-7-13-24(25)26(28-30)22-16-19-29(20-17-22)18-15-21-9-3-1-4-10-21;/h1-14,22H,15-20H2;1H.
What are the key properties of phenyl-[3-[1-(2-phenylethyl)piperidin-4-yl]indazol-1-yl]methanone;hydrochloride?
phenyl-[3-[1-(2-phenylethyl)piperidin-4-yl]indazol-1-yl]methanone;hydrochloride has a molecular weight of 445.99 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[3-[1-(2-phenylethyl)piperidin-4-yl]indazol-1-yl]methanone;hydrochloride is sourced from PubChem (CID 14032620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).