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

C28H25Cl2N5O2 — CID 140893010

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

4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-3-isocyanophenyl]methyl]morpholine (PubChem CID 140893010) has the molecular formula C28H25Cl2N5O2 and a molecular weight of 534.45 g/mol. Its IUPAC name is 4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-3-isocyanophenyl]methyl]morpholine.

Molecular Properties

• Compound Name: 4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-3-isocyanophenyl]methyl]morpholine
• PubChem CID: 140893010
• Molecular Formula: C28H25Cl2N5O2
• Molecular Weight: 534.45 g/mol
• Exact Mass: 533.14
• IUPAC Name: 4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-3-isocyanophenyl]methyl]morpholine
• SMILES: [C-]#[N+]c1cc(CN2CCOCC2)ccc1/C=C/c1n[nH]c2ccc(OC(C)c3c(Cl)cncc3Cl)cc12
• InChI: InChI=1S/C28H25Cl2N5O2/c1-18(28-23(29)15-32-16-24(28)30)37-21-6-8-26-22(14-21)25(33-34-26)7-5-20-4-3-19(13-27(20)31-2)17-35-9-11-36-12-10-35/h3-8,13-16,18H,9-12,17H2,1H3,(H,33,34)/b7-5+
• InChIKey: RUYIIXJGTIGNLT-FNORWQNLSA-N
• XLogP: 6.96
• TPSA: 67.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.45
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-3-isocyanophenyl]methyl]morpholine (CID 140893010) is 4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-3-isocyanophenyl]methyl]morpholine.

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

The canonical SMILES for 4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-3-isocyanophenyl]methyl]morpholine is [C-]#[N+]c1cc(CN2CCOCC2)ccc1/C=C/c1n[nH]c2ccc(OC(C)c3c(Cl)cncc3Cl)cc12.

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

The InChIKey is RUYIIXJGTIGNLT-FNORWQNLSA-N. The full InChI is InChI=1S/C28H25Cl2N5O2/c1-18(28-23(29)15-32-16-24(28)30)37-21-6-8-26-22(14-21)25(33-34-26)7-5-20-4-3-19(13-27(20)31-2)17-35-9-11-36-12-10-35/h3-8,13-16,18H,9-12,17H2,1H3,(H,33,34)/b7-5+.

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

4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-3-isocyanophenyl]methyl]morpholine has a molecular weight of 534.45 g/mol, XLogP of 6.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-3-isocyanophenyl]methyl]morpholine is sourced from PubChem (CID 140893010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).