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

C28H28Cl2N4O2 — CID 134593841

IUPACN-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]oxan-4-amine
SMILESCC(Oc1ccc2[nH]nc(/C=C/c3ccc(CNC4CCOCC4)cc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C28H28Cl2N4O2/c1-18(28-24(29)16-31-17-25(28)30)36-22-7-9-27-23(14-22)26(33-34-27)8-6-19-2-4-20(5-3-19)15-32-21-10-12-35-13-11-21/h2-9,14,16-18,21,32H,10-13,15H2,1H3,(H,33,34)/b8-6+
InChIKeyFBWBXFDUMFGHOR-SOFGYWHQSA-N
MW523.46 g/mol
LogP6.84
Rot. Bonds8

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

N-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]oxan-4-amine (PubChem CID 134593841) has the molecular formula C28H28Cl2N4O2 and a molecular weight of 523.46 g/mol. Its IUPAC name is N-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]oxan-4-amine.

Molecular Properties

Compound NameN-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]oxan-4-amine
PubChem CID134593841
Molecular FormulaC28H28Cl2N4O2
Molecular Weight523.46 g/mol
Exact Mass522.16
IUPAC NameN-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]oxan-4-amine
SMILESCC(Oc1ccc2[nH]nc(/C=C/c3ccc(CNC4CCOCC4)cc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C28H28Cl2N4O2/c1-18(28-24(29)16-31-17-25(28)30)36-22-7-9-27-23(14-22)26(33-34-27)8-6-19-2-4-20(5-3-19)15-32-21-10-12-35-13-11-21/h2-9,14,16-18,21,32H,10-13,15H2,1H3,(H,33,34)/b8-6+
InChIKeyFBWBXFDUMFGHOR-SOFGYWHQSA-N
XLogP6.84
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.46
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]oxan-4-amine?
The IUPAC name of N-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]oxan-4-amine (CID 134593841) is N-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]oxan-4-amine.
What is the SMILES notation for N-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]oxan-4-amine?
The canonical SMILES for N-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]oxan-4-amine is CC(Oc1ccc2[nH]nc(/C=C/c3ccc(CNC4CCOCC4)cc3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of N-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]oxan-4-amine?
The InChIKey is FBWBXFDUMFGHOR-SOFGYWHQSA-N. The full InChI is InChI=1S/C28H28Cl2N4O2/c1-18(28-24(29)16-31-17-25(28)30)36-22-7-9-27-23(14-22)26(33-34-27)8-6-19-2-4-20(5-3-19)15-32-21-10-12-35-13-11-21/h2-9,14,16-18,21,32H,10-13,15H2,1H3,(H,33,34)/b8-6+.
What are the key properties of N-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]oxan-4-amine?
N-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]oxan-4-amine has a molecular weight of 523.46 g/mol, XLogP of 6.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]oxan-4-amine is sourced from PubChem (CID 134593841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).