1-[3-[3-(2-ethylpiperidin-1-yl)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one

C31H32F3N3O2 — CID 58686009

IUPAC1-[3-[3-(2-ethylpiperidin-1-yl)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
SMILESCCC1CCCCN1CCCOc1cccc(N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)c1
InChIInChI=1S/C31H32F3N3O2/c1-2-24-12-5-6-17-36(24)18-9-19-39-26-14-8-13-25(21-26)37-28-16-4-3-15-27(28)29(30(37)38)35-23-11-7-10-22(20-23)31(32,33)34/h3-4,7-8,10-11,13-16,20-21,24H,2,5-6,9,12,17-19H2,1H3/b35-29+
InChIKeyJDAVZSOMLYDXOW-OZMGXUMRSA-N
MW535.61 g/mol
LogP7.54
Rot. Bonds8

About 1-[3-[3-(2-ethylpiperidin-1-yl)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one

1-[3-[3-(2-ethylpiperidin-1-yl)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one (PubChem CID 58686009) has the molecular formula C31H32F3N3O2 and a molecular weight of 535.61 g/mol. Its IUPAC name is 1-[3-[3-(2-ethylpiperidin-1-yl)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one.

Molecular Properties

Compound Name1-[3-[3-(2-ethylpiperidin-1-yl)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
PubChem CID58686009
Molecular FormulaC31H32F3N3O2
Molecular Weight535.61 g/mol
Exact Mass535.24
IUPAC Name1-[3-[3-(2-ethylpiperidin-1-yl)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
SMILESCCC1CCCCN1CCCOc1cccc(N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)c1
InChIInChI=1S/C31H32F3N3O2/c1-2-24-12-5-6-17-36(24)18-9-19-39-26-14-8-13-25(21-26)37-28-16-4-3-15-27(28)29(30(37)38)35-23-11-7-10-22(20-23)31(32,33)34/h3-4,7-8,10-11,13-16,20-21,24H,2,5-6,9,12,17-19H2,1H3/b35-29+
InChIKeyJDAVZSOMLYDXOW-OZMGXUMRSA-N
XLogP7.54
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.61
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(2-ethylpiperidin-1-yl)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?
The IUPAC name of 1-[3-[3-(2-ethylpiperidin-1-yl)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one (CID 58686009) is 1-[3-[3-(2-ethylpiperidin-1-yl)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one.
What is the SMILES notation for 1-[3-[3-(2-ethylpiperidin-1-yl)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?
The canonical SMILES for 1-[3-[3-(2-ethylpiperidin-1-yl)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one is CCC1CCCCN1CCCOc1cccc(N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)c1.
What is the InChIKey of 1-[3-[3-(2-ethylpiperidin-1-yl)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?
The InChIKey is JDAVZSOMLYDXOW-OZMGXUMRSA-N. The full InChI is InChI=1S/C31H32F3N3O2/c1-2-24-12-5-6-17-36(24)18-9-19-39-26-14-8-13-25(21-26)37-28-16-4-3-15-27(28)29(30(37)38)35-23-11-7-10-22(20-23)31(32,33)34/h3-4,7-8,10-11,13-16,20-21,24H,2,5-6,9,12,17-19H2,1H3/b35-29+.
What are the key properties of 1-[3-[3-(2-ethylpiperidin-1-yl)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?
1-[3-[3-(2-ethylpiperidin-1-yl)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one has a molecular weight of 535.61 g/mol, XLogP of 7.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(2-ethylpiperidin-1-yl)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one is sourced from PubChem (CID 58686009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).