1-[(3R)-3-[3-(4-phenoxyphenyl)indazol-1-yl]piperidin-1-yl]prop-2-en-1-one

C27H25N3O2 — CID 155531721

IUPAC1-[(3R)-3-[3-(4-phenoxyphenyl)indazol-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3ccccc32)C1
InChIInChI=1S/C27H25N3O2/c1-2-26(31)29-18-8-9-21(19-29)30-25-13-7-6-12-24(25)27(28-30)20-14-16-23(17-15-20)32-22-10-4-3-5-11-22/h2-7,10-17,21H,1,8-9,18-19H2/t21-/m1/s1
InChIKeyWLAFBYGAHKPYGK-OAQYLSRUSA-N
MW423.52 g/mol
LogP5.85
Rot. Bonds5

About 1-[(3R)-3-[3-(4-phenoxyphenyl)indazol-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[3-(4-phenoxyphenyl)indazol-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 155531721) has the molecular formula C27H25N3O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 1-[(3R)-3-[3-(4-phenoxyphenyl)indazol-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[3-(4-phenoxyphenyl)indazol-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID155531721
Molecular FormulaC27H25N3O2
Molecular Weight423.52 g/mol
Exact Mass423.19
IUPAC Name1-[(3R)-3-[3-(4-phenoxyphenyl)indazol-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3ccccc32)C1
InChIInChI=1S/C27H25N3O2/c1-2-26(31)29-18-8-9-21(19-29)30-25-13-7-6-12-24(25)27(28-30)20-14-16-23(17-15-20)32-22-10-4-3-5-11-22/h2-7,10-17,21H,1,8-9,18-19H2/t21-/m1/s1
InChIKeyWLAFBYGAHKPYGK-OAQYLSRUSA-N
XLogP5.85
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[3-(4-phenoxyphenyl)indazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[3-(4-phenoxyphenyl)indazol-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 155531721) is 1-[(3R)-3-[3-(4-phenoxyphenyl)indazol-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[3-(4-phenoxyphenyl)indazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[3-(4-phenoxyphenyl)indazol-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3ccccc32)C1.
What is the InChIKey of 1-[(3R)-3-[3-(4-phenoxyphenyl)indazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is WLAFBYGAHKPYGK-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H25N3O2/c1-2-26(31)29-18-8-9-21(19-29)30-25-13-7-6-12-24(25)27(28-30)20-14-16-23(17-15-20)32-22-10-4-3-5-11-22/h2-7,10-17,21H,1,8-9,18-19H2/t21-/m1/s1.
What are the key properties of 1-[(3R)-3-[3-(4-phenoxyphenyl)indazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[3-(4-phenoxyphenyl)indazol-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 423.52 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[3-(4-phenoxyphenyl)indazol-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155531721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).