1-[4-[2-(diethylamino)ethoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one

C27H26F3N3O2 — CID 11677377

IUPAC1-[4-[2-(diethylamino)ethoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
SMILESCCN(CC)CCOc1ccc(N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)cc1
InChIInChI=1S/C27H26F3N3O2/c1-3-32(4-2)16-17-35-22-14-12-21(13-15-22)33-24-11-6-5-10-23(24)25(26(33)34)31-20-9-7-8-19(18-20)27(28,29)30/h5-15,18H,3-4,16-17H2,1-2H3/b31-25+
InChIKeyIQUAXGHQOLAFGK-QCKNELIISA-N
MW481.52 g/mol
LogP6.23
Rot. Bonds8

About 1-[4-[2-(diethylamino)ethoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one

1-[4-[2-(diethylamino)ethoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one (PubChem CID 11677377) has the molecular formula C27H26F3N3O2 and a molecular weight of 481.52 g/mol. Its IUPAC name is 1-[4-[2-(diethylamino)ethoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one.

Molecular Properties

Compound Name1-[4-[2-(diethylamino)ethoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
PubChem CID11677377
Molecular FormulaC27H26F3N3O2
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC Name1-[4-[2-(diethylamino)ethoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
SMILESCCN(CC)CCOc1ccc(N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)cc1
InChIInChI=1S/C27H26F3N3O2/c1-3-32(4-2)16-17-35-22-14-12-21(13-15-22)33-24-11-6-5-10-23(24)25(26(33)34)31-20-9-7-8-19(18-20)27(28,29)30/h5-15,18H,3-4,16-17H2,1-2H3/b31-25+
InChIKeyIQUAXGHQOLAFGK-QCKNELIISA-N
XLogP6.23
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 56.23
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-[4-[2-(diethylamino)ethoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?
The IUPAC name of 1-[4-[2-(diethylamino)ethoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one (CID 11677377) is 1-[4-[2-(diethylamino)ethoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one.
What is the SMILES notation for 1-[4-[2-(diethylamino)ethoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?
The canonical SMILES for 1-[4-[2-(diethylamino)ethoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one is CCN(CC)CCOc1ccc(N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)cc1.
What is the InChIKey of 1-[4-[2-(diethylamino)ethoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?
The InChIKey is IQUAXGHQOLAFGK-QCKNELIISA-N. The full InChI is InChI=1S/C27H26F3N3O2/c1-3-32(4-2)16-17-35-22-14-12-21(13-15-22)33-24-11-6-5-10-23(24)25(26(33)34)31-20-9-7-8-19(18-20)27(28,29)30/h5-15,18H,3-4,16-17H2,1-2H3/b31-25+.
What are the key properties of 1-[4-[2-(diethylamino)ethoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?
1-[4-[2-(diethylamino)ethoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one has a molecular weight of 481.52 g/mol, XLogP of 6.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(diethylamino)ethoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one is sourced from PubChem (CID 11677377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).