(3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one

C26H25F3N2O2 — CID 68580347

IUPAC(3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
SMILESCc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)c2ccccc(OCCCN(C)C)c1-2
InChIInChI=1S/C26H25F3N2O2/c1-16-13-17(19-7-4-5-8-23(24(16)19)33-12-6-11-31(2)3)14-21-20-10-9-18(26(27,28)29)15-22(20)30-25(21)32/h4-5,7-10,13-15H,6,11-12H2,1-3H3,(H,30,32)/b21-14-
InChIKeyFGRZSBABASKZDP-STZFKDTASA-N
MW454.49 g/mol
LogP5.94
Rot. Bonds6

About (3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one

(3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one (PubChem CID 68580347) has the molecular formula C26H25F3N2O2 and a molecular weight of 454.49 g/mol. Its IUPAC name is (3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
PubChem CID68580347
Molecular FormulaC26H25F3N2O2
Molecular Weight454.49 g/mol
Exact Mass454.19
IUPAC Name(3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
SMILESCc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)c2ccccc(OCCCN(C)C)c1-2
InChIInChI=1S/C26H25F3N2O2/c1-16-13-17(19-7-4-5-8-23(24(16)19)33-12-6-11-31(2)3)14-21-20-10-9-18(26(27,28)29)15-22(20)30-25(21)32/h4-5,7-10,13-15H,6,11-12H2,1-3H3,(H,30,32)/b21-14-
InChIKeyFGRZSBABASKZDP-STZFKDTASA-N
XLogP5.94
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.49
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The IUPAC name of (3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one (CID 68580347) is (3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one is Cc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)c2ccccc(OCCCN(C)C)c1-2.
What is the InChIKey of (3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The InChIKey is FGRZSBABASKZDP-STZFKDTASA-N. The full InChI is InChI=1S/C26H25F3N2O2/c1-16-13-17(19-7-4-5-8-23(24(16)19)33-12-6-11-31(2)3)14-21-20-10-9-18(26(27,28)29)15-22(20)30-25(21)32/h4-5,7-10,13-15H,6,11-12H2,1-3H3,(H,30,32)/b21-14-.
What are the key properties of (3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
(3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one has a molecular weight of 454.49 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one is sourced from PubChem (CID 68580347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).