1-[3-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one

C28H28F3N3O3 — CID 11677898

IUPAC1-[3-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
SMILESCCN(CC)CC(O)COc1cccc(N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)c1
InChIInChI=1S/C28H28F3N3O3/c1-3-33(4-2)17-22(35)18-37-23-12-8-11-21(16-23)34-25-14-6-5-13-24(25)26(27(34)36)32-20-10-7-9-19(15-20)28(29,30)31/h5-16,22,35H,3-4,17-18H2,1-2H3/b32-26+
InChIKeyFDXFYSXCGJORLT-HMZBKAONSA-N
MW511.54 g/mol
LogP5.59
Rot. Bonds9

About 1-[3-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one

1-[3-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one (PubChem CID 11677898) has the molecular formula C28H28F3N3O3 and a molecular weight of 511.54 g/mol. Its IUPAC name is 1-[3-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one.

Molecular Properties

Compound Name1-[3-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
PubChem CID11677898
Molecular FormulaC28H28F3N3O3
Molecular Weight511.54 g/mol
Exact Mass511.21
IUPAC Name1-[3-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
SMILESCCN(CC)CC(O)COc1cccc(N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)c1
InChIInChI=1S/C28H28F3N3O3/c1-3-33(4-2)17-22(35)18-37-23-12-8-11-21(16-23)34-25-14-6-5-13-24(25)26(27(34)36)32-20-10-7-9-19(15-20)28(29,30)31/h5-16,22,35H,3-4,17-18H2,1-2H3/b32-26+
InChIKeyFDXFYSXCGJORLT-HMZBKAONSA-N
XLogP5.59
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.54
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?
The IUPAC name of 1-[3-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one (CID 11677898) is 1-[3-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one.
What is the SMILES notation for 1-[3-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?
The canonical SMILES for 1-[3-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one is CCN(CC)CC(O)COc1cccc(N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)c1.
What is the InChIKey of 1-[3-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?
The InChIKey is FDXFYSXCGJORLT-HMZBKAONSA-N. The full InChI is InChI=1S/C28H28F3N3O3/c1-3-33(4-2)17-22(35)18-37-23-12-8-11-21(16-23)34-25-14-6-5-13-24(25)26(27(34)36)32-20-10-7-9-19(15-20)28(29,30)31/h5-16,22,35H,3-4,17-18H2,1-2H3/b32-26+.
What are the key properties of 1-[3-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?
1-[3-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one has a molecular weight of 511.54 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one is sourced from PubChem (CID 11677898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).