1-[3-(2-piperidin-1-ylethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one

C28H26F3N3O2 — CID 11712935

IUPAC1-[3-(2-piperidin-1-ylethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
SMILESO=C1/C(=N/c2cccc(C(F)(F)F)c2)c2ccccc2N1c1cccc(OCCN2CCCCC2)c1
InChIInChI=1S/C28H26F3N3O2/c29-28(30,31)20-8-6-9-21(18-20)32-26-24-12-2-3-13-25(24)34(27(26)35)22-10-7-11-23(19-22)36-17-16-33-14-4-1-5-15-33/h2-3,6-13,18-19H,1,4-5,14-17H2/b32-26+
InChIKeyVDHJFMYZISLNOU-HMZBKAONSA-N
MW493.53 g/mol
LogP6.37
Rot. Bonds6

About 1-[3-(2-piperidin-1-ylethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one

1-[3-(2-piperidin-1-ylethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one (PubChem CID 11712935) has the molecular formula C28H26F3N3O2 and a molecular weight of 493.53 g/mol. Its IUPAC name is 1-[3-(2-piperidin-1-ylethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one.

Molecular Properties

Compound Name1-[3-(2-piperidin-1-ylethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
PubChem CID11712935
Molecular FormulaC28H26F3N3O2
Molecular Weight493.53 g/mol
Exact Mass493.20
IUPAC Name1-[3-(2-piperidin-1-ylethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
SMILESO=C1/C(=N/c2cccc(C(F)(F)F)c2)c2ccccc2N1c1cccc(OCCN2CCCCC2)c1
InChIInChI=1S/C28H26F3N3O2/c29-28(30,31)20-8-6-9-21(18-20)32-26-24-12-2-3-13-25(24)34(27(26)35)22-10-7-11-23(19-22)36-17-16-33-14-4-1-5-15-33/h2-3,6-13,18-19H,1,4-5,14-17H2/b32-26+
InChIKeyVDHJFMYZISLNOU-HMZBKAONSA-N
XLogP6.37
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-piperidin-1-ylethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?
The IUPAC name of 1-[3-(2-piperidin-1-ylethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one (CID 11712935) is 1-[3-(2-piperidin-1-ylethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one.
What is the SMILES notation for 1-[3-(2-piperidin-1-ylethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?
The canonical SMILES for 1-[3-(2-piperidin-1-ylethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one is O=C1/C(=N/c2cccc(C(F)(F)F)c2)c2ccccc2N1c1cccc(OCCN2CCCCC2)c1.
What is the InChIKey of 1-[3-(2-piperidin-1-ylethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?
The InChIKey is VDHJFMYZISLNOU-HMZBKAONSA-N. The full InChI is InChI=1S/C28H26F3N3O2/c29-28(30,31)20-8-6-9-21(18-20)32-26-24-12-2-3-13-25(24)34(27(26)35)22-10-7-11-23(19-22)36-17-16-33-14-4-1-5-15-33/h2-3,6-13,18-19H,1,4-5,14-17H2/b32-26+.
What are the key properties of 1-[3-(2-piperidin-1-ylethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?
1-[3-(2-piperidin-1-ylethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one has a molecular weight of 493.53 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-piperidin-1-ylethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one is sourced from PubChem (CID 11712935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).