1-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]piperidin-4-ol

C28H28Cl2N4O2 — CID 134593748

About 1-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]piperidin-4-ol

1-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]piperidin-4-ol (PubChem CID 134593748) has the molecular formula C28H28Cl2N4O2 and a molecular weight of 523.46 g/mol. Its IUPAC name is 1-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]piperidin-4-ol
• PubChem CID: 134593748
• Molecular Formula: C28H28Cl2N4O2
• Molecular Weight: 523.46 g/mol
• Exact Mass: 522.16
• IUPAC Name: 1-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]piperidin-4-ol
• SMILES: CC(Oc1ccc2[nH]nc(/C=C/c3ccc(CN4CCC(O)CC4)cc3)c2c1)c1c(Cl)cncc1Cl
• InChI: InChI=1S/C28H28Cl2N4O2/c1-18(28-24(29)15-31-16-25(28)30)36-22-7-9-27-23(14-22)26(32-33-27)8-6-19-2-4-20(5-3-19)17-34-12-10-21(35)11-13-34/h2-9,14-16,18,21,35H,10-13,17H2,1H3,(H,32,33)/b8-6+
• InChIKey: FSHLNQSWVFBQQI-SOFGYWHQSA-N
• XLogP: 6.53
• TPSA: 74.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.46
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]piperidin-4-ol?

The IUPAC name of 1-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]piperidin-4-ol (CID 134593748) is 1-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]piperidin-4-ol.

What is the SMILES notation for 1-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]piperidin-4-ol?

The canonical SMILES for 1-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]piperidin-4-ol is CC(Oc1ccc2[nH]nc(/C=C/c3ccc(CN4CCC(O)CC4)cc3)c2c1)c1c(Cl)cncc1Cl.

What is the InChIKey of 1-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]piperidin-4-ol?

The InChIKey is FSHLNQSWVFBQQI-SOFGYWHQSA-N. The full InChI is InChI=1S/C28H28Cl2N4O2/c1-18(28-24(29)15-31-16-25(28)30)36-22-7-9-27-23(14-22)26(32-33-27)8-6-19-2-4-20(5-3-19)17-34-12-10-21(35)11-13-34/h2-9,14-16,18,21,35H,10-13,17H2,1H3,(H,32,33)/b8-6+.

What are the key properties of 1-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]piperidin-4-ol?

1-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]piperidin-4-ol has a molecular weight of 523.46 g/mol, XLogP of 6.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]piperidin-4-ol is sourced from PubChem (CID 134593748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).