4-[[5-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]ethenyl]-2-pyridinyl]methyl]morpholine

C31H33Cl2N5O3 — CID 134593880

About 4-[[5-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]ethenyl]-2-pyridinyl]methyl]morpholine

4-[[5-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]ethenyl]-2-pyridinyl]methyl]morpholine (PubChem CID 134593880) has the molecular formula C31H33Cl2N5O3 and a molecular weight of 594.54 g/mol. Its IUPAC name is 4-[[5-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]ethenyl]-2-pyridinyl]methyl]morpholine.

Molecular Properties

• Compound Name: 4-[[5-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]ethenyl]-2-pyridinyl]methyl]morpholine
• PubChem CID: 134593880
• Molecular Formula: C31H33Cl2N5O3
• Molecular Weight: 594.54 g/mol
• Exact Mass: 593.20
• IUPAC Name: 4-[[5-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]ethenyl]-2-pyridinyl]methyl]morpholine
• SMILES: CC(Oc1ccc2c(c1)c(/C=C/c1ccc(CN3CCOCC3)nc1)nn2C1CCCCO1)c1c(Cl)cncc1Cl
• InChI: InChI=1S/C31H33Cl2N5O3/c1-21(31-26(32)18-34-19-27(31)33)41-24-8-10-29-25(16-24)28(36-38(29)30-4-2-3-13-40-30)9-6-22-5-7-23(35-17-22)20-37-11-14-39-15-12-37/h5-10,16-19,21,30H,2-4,11-15,20H2,1H3/b9-6+
• InChIKey: CAKYTWTVOAPBRH-RMKNXTFCSA-N
• XLogP: 6.97
• TPSA: 74.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.54
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[5-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]ethenyl]-2-pyridinyl]methyl]morpholine (CID 134593880) is 4-[[5-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]ethenyl]-2-pyridinyl]methyl]morpholine.

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

The canonical SMILES for 4-[[5-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]ethenyl]-2-pyridinyl]methyl]morpholine is CC(Oc1ccc2c(c1)c(/C=C/c1ccc(CN3CCOCC3)nc1)nn2C1CCCCO1)c1c(Cl)cncc1Cl.

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

The InChIKey is CAKYTWTVOAPBRH-RMKNXTFCSA-N. The full InChI is InChI=1S/C31H33Cl2N5O3/c1-21(31-26(32)18-34-19-27(31)33)41-24-8-10-29-25(16-24)28(36-38(29)30-4-2-3-13-40-30)9-6-22-5-7-23(35-17-22)20-37-11-14-39-15-12-37/h5-10,16-19,21,30H,2-4,11-15,20H2,1H3/b9-6+.

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

4-[[5-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]ethenyl]-2-pyridinyl]methyl]morpholine has a molecular weight of 594.54 g/mol, XLogP of 6.97, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]ethenyl]-2-pyridinyl]methyl]morpholine is sourced from PubChem (CID 134593880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).