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

C31H28Cl2N4O2 — CID 134593672

IUPAC4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]naphthalen-1-yl]methyl]morpholine
SMILESCC(Oc1ccc2[nH]nc(/C=C/c3ccc(CN4CCOCC4)c4ccccc34)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C31H28Cl2N4O2/c1-20(31-27(32)17-34-18-28(31)33)39-23-9-11-30-26(16-23)29(35-36-30)10-8-21-6-7-22(19-37-12-14-38-15-13-37)25-5-3-2-4-24(21)25/h2-11,16-18,20H,12-15,19H2,1H3,(H,35,36)/b10-8+
InChIKeyXOPIQCOANNXDNI-CSKARUKUSA-N
MW559.50 g/mol
LogP7.56
Rot. Bonds7

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

4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]naphthalen-1-yl]methyl]morpholine (PubChem CID 134593672) has the molecular formula C31H28Cl2N4O2 and a molecular weight of 559.50 g/mol. Its IUPAC name is 4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]naphthalen-1-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]naphthalen-1-yl]methyl]morpholine
PubChem CID134593672
Molecular FormulaC31H28Cl2N4O2
Molecular Weight559.50 g/mol
Exact Mass558.16
IUPAC Name4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]naphthalen-1-yl]methyl]morpholine
SMILESCC(Oc1ccc2[nH]nc(/C=C/c3ccc(CN4CCOCC4)c4ccccc34)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C31H28Cl2N4O2/c1-20(31-27(32)17-34-18-28(31)33)39-23-9-11-30-26(16-23)29(35-36-30)10-8-21-6-7-22(19-37-12-14-38-15-13-37)25-5-3-2-4-24(21)25/h2-11,16-18,20H,12-15,19H2,1H3,(H,35,36)/b10-8+
InChIKeyXOPIQCOANNXDNI-CSKARUKUSA-N
XLogP7.56
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.50
LogP ≤ 57.56
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]naphthalen-1-yl]methyl]morpholine?
The IUPAC name of 4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]naphthalen-1-yl]methyl]morpholine (CID 134593672) is 4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]naphthalen-1-yl]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]naphthalen-1-yl]methyl]morpholine?
The canonical SMILES for 4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]naphthalen-1-yl]methyl]morpholine is CC(Oc1ccc2[nH]nc(/C=C/c3ccc(CN4CCOCC4)c4ccccc34)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of 4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]naphthalen-1-yl]methyl]morpholine?
The InChIKey is XOPIQCOANNXDNI-CSKARUKUSA-N. The full InChI is InChI=1S/C31H28Cl2N4O2/c1-20(31-27(32)17-34-18-28(31)33)39-23-9-11-30-26(16-23)29(35-36-30)10-8-21-6-7-22(19-37-12-14-38-15-13-37)25-5-3-2-4-24(21)25/h2-11,16-18,20H,12-15,19H2,1H3,(H,35,36)/b10-8+.
What are the key properties of 4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]naphthalen-1-yl]methyl]morpholine?
4-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]naphthalen-1-yl]methyl]morpholine has a molecular weight of 559.50 g/mol, XLogP of 7.56, 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]naphthalen-1-yl]methyl]morpholine is sourced from PubChem (CID 134593672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).