(3E)-3-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one

C26H24F3N3O3 — CID 21374189

IUPAC(3E)-3-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
SMILESCCc1cccc2c(/C=C3/C(=O)Nc4cc(C(F)(F)F)ccc43)cn(CC(=O)N3CCOCC3)c12
InChIInChI=1S/C26H24F3N3O3/c1-2-16-4-3-5-19-17(14-32(24(16)19)15-23(33)31-8-10-35-11-9-31)12-21-20-7-6-18(26(27,28)29)13-22(20)30-25(21)34/h3-7,12-14H,2,8-11,15H2,1H3,(H,30,34)/b21-12+
InChIKeyCBDUWBJXUWYZCX-CIAFOILYSA-N
MW483.49 g/mol
LogP4.57
Rot. Bonds4

About (3E)-3-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one

(3E)-3-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one (PubChem CID 21374189) has the molecular formula C26H24F3N3O3 and a molecular weight of 483.49 g/mol. Its IUPAC name is (3E)-3-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
PubChem CID21374189
Molecular FormulaC26H24F3N3O3
Molecular Weight483.49 g/mol
Exact Mass483.18
IUPAC Name(3E)-3-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
SMILESCCc1cccc2c(/C=C3/C(=O)Nc4cc(C(F)(F)F)ccc43)cn(CC(=O)N3CCOCC3)c12
InChIInChI=1S/C26H24F3N3O3/c1-2-16-4-3-5-19-17(14-32(24(16)19)15-23(33)31-8-10-35-11-9-31)12-21-20-7-6-18(26(27,28)29)13-22(20)30-25(21)34/h3-7,12-14H,2,8-11,15H2,1H3,(H,30,34)/b21-12+
InChIKeyCBDUWBJXUWYZCX-CIAFOILYSA-N
XLogP4.57
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The IUPAC name of (3E)-3-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one (CID 21374189) is (3E)-3-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The canonical SMILES for (3E)-3-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one is CCc1cccc2c(/C=C3/C(=O)Nc4cc(C(F)(F)F)ccc43)cn(CC(=O)N3CCOCC3)c12.
What is the InChIKey of (3E)-3-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The InChIKey is CBDUWBJXUWYZCX-CIAFOILYSA-N. The full InChI is InChI=1S/C26H24F3N3O3/c1-2-16-4-3-5-19-17(14-32(24(16)19)15-23(33)31-8-10-35-11-9-31)12-21-20-7-6-18(26(27,28)29)13-22(20)30-25(21)34/h3-7,12-14H,2,8-11,15H2,1H3,(H,30,34)/b21-12+.
What are the key properties of (3E)-3-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
(3E)-3-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one has a molecular weight of 483.49 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one is sourced from PubChem (CID 21374189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).