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

C28H28Cl2N4O2 — CID 134593805

IUPAC4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-methylphenyl]methyl]morpholine
SMILESCc1cc(/C=C/c2n[nH]c3ccc(OC(C)c4c(Cl)cncc4Cl)cc23)ccc1CN1CCOCC1
InChIInChI=1S/C28H28Cl2N4O2/c1-18-13-20(3-5-21(18)17-34-9-11-35-12-10-34)4-7-26-23-14-22(6-8-27(23)33-32-26)36-19(2)28-24(29)15-31-16-25(28)30/h3-8,13-16,19H,9-12,17H2,1-2H3,(H,32,33)/b7-4+
InChIKeyJVSKGGTYHVBSAI-QPJJXVBHSA-N
MW523.46 g/mol
LogP6.72
Rot. Bonds7

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

4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-methylphenyl]methyl]morpholine (PubChem CID 134593805) has the molecular formula C28H28Cl2N4O2 and a molecular weight of 523.46 g/mol. Its IUPAC name is 4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-methylphenyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-methylphenyl]methyl]morpholine
PubChem CID134593805
Molecular FormulaC28H28Cl2N4O2
Molecular Weight523.46 g/mol
Exact Mass522.16
IUPAC Name4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-methylphenyl]methyl]morpholine
SMILESCc1cc(/C=C/c2n[nH]c3ccc(OC(C)c4c(Cl)cncc4Cl)cc23)ccc1CN1CCOCC1
InChIInChI=1S/C28H28Cl2N4O2/c1-18-13-20(3-5-21(18)17-34-9-11-35-12-10-34)4-7-26-23-14-22(6-8-27(23)33-32-26)36-19(2)28-24(29)15-31-16-25(28)30/h3-8,13-16,19H,9-12,17H2,1-2H3,(H,32,33)/b7-4+
InChIKeyJVSKGGTYHVBSAI-QPJJXVBHSA-N
XLogP6.72
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.46
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-2-methylphenyl]methyl]morpholine?
The IUPAC name of 4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-methylphenyl]methyl]morpholine (CID 134593805) is 4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-methylphenyl]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]-2-methylphenyl]methyl]morpholine?
The canonical SMILES for 4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-methylphenyl]methyl]morpholine is Cc1cc(/C=C/c2n[nH]c3ccc(OC(C)c4c(Cl)cncc4Cl)cc23)ccc1CN1CCOCC1.
What is the InChIKey of 4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-methylphenyl]methyl]morpholine?
The InChIKey is JVSKGGTYHVBSAI-QPJJXVBHSA-N. The full InChI is InChI=1S/C28H28Cl2N4O2/c1-18-13-20(3-5-21(18)17-34-9-11-35-12-10-34)4-7-26-23-14-22(6-8-27(23)33-32-26)36-19(2)28-24(29)15-31-16-25(28)30/h3-8,13-16,19H,9-12,17H2,1-2H3,(H,32,33)/b7-4+.
What are the key properties of 4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-methylphenyl]methyl]morpholine?
4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-methylphenyl]methyl]morpholine has a molecular weight of 523.46 g/mol, XLogP of 6.72, 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]-2-methylphenyl]methyl]morpholine is sourced from PubChem (CID 134593805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).