5-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methylidene-1-phenyl-4-(trifluoromethyl)indol-2-one

C24H26F3N3O2 — CID 69093213

IUPAC5-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methylidene-1-phenyl-4-(trifluoromethyl)indol-2-one
SMILESC=C1C(=O)N(c2ccccc2)c2ccc(NC3CCN(CCOC)CC3)c(C(F)(F)F)c21
InChIInChI=1S/C24H26F3N3O2/c1-16-21-20(30(23(16)31)18-6-4-3-5-7-18)9-8-19(22(21)24(25,26)27)28-17-10-12-29(13-11-17)14-15-32-2/h3-9,17,28H,1,10-15H2,2H3
InChIKeyVXJPJRLWSGDGMX-UHFFFAOYSA-N
MW445.49 g/mol
LogP4.92
Rot. Bonds6

About 5-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methylidene-1-phenyl-4-(trifluoromethyl)indol-2-one

5-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methylidene-1-phenyl-4-(trifluoromethyl)indol-2-one (PubChem CID 69093213) has the molecular formula C24H26F3N3O2 and a molecular weight of 445.49 g/mol. Its IUPAC name is 5-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methylidene-1-phenyl-4-(trifluoromethyl)indol-2-one.

Molecular Properties

Compound Name5-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methylidene-1-phenyl-4-(trifluoromethyl)indol-2-one
PubChem CID69093213
Molecular FormulaC24H26F3N3O2
Molecular Weight445.49 g/mol
Exact Mass445.20
IUPAC Name5-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methylidene-1-phenyl-4-(trifluoromethyl)indol-2-one
SMILESC=C1C(=O)N(c2ccccc2)c2ccc(NC3CCN(CCOC)CC3)c(C(F)(F)F)c21
InChIInChI=1S/C24H26F3N3O2/c1-16-21-20(30(23(16)31)18-6-4-3-5-7-18)9-8-19(22(21)24(25,26)27)28-17-10-12-29(13-11-17)14-15-32-2/h3-9,17,28H,1,10-15H2,2H3
InChIKeyVXJPJRLWSGDGMX-UHFFFAOYSA-N
XLogP4.92
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methylidene-1-phenyl-4-(trifluoromethyl)indol-2-one?
The IUPAC name of 5-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methylidene-1-phenyl-4-(trifluoromethyl)indol-2-one (CID 69093213) is 5-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methylidene-1-phenyl-4-(trifluoromethyl)indol-2-one.
What is the SMILES notation for 5-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methylidene-1-phenyl-4-(trifluoromethyl)indol-2-one?
The canonical SMILES for 5-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methylidene-1-phenyl-4-(trifluoromethyl)indol-2-one is C=C1C(=O)N(c2ccccc2)c2ccc(NC3CCN(CCOC)CC3)c(C(F)(F)F)c21.
What is the InChIKey of 5-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methylidene-1-phenyl-4-(trifluoromethyl)indol-2-one?
The InChIKey is VXJPJRLWSGDGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O2/c1-16-21-20(30(23(16)31)18-6-4-3-5-7-18)9-8-19(22(21)24(25,26)27)28-17-10-12-29(13-11-17)14-15-32-2/h3-9,17,28H,1,10-15H2,2H3.
What are the key properties of 5-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methylidene-1-phenyl-4-(trifluoromethyl)indol-2-one?
5-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methylidene-1-phenyl-4-(trifluoromethyl)indol-2-one has a molecular weight of 445.49 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methylidene-1-phenyl-4-(trifluoromethyl)indol-2-one is sourced from PubChem (CID 69093213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).