(4Z)-4-[[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-2-(1-methylindol-3-yl)-3-oxocyclobuten-1-olate

C30H29F3N2O2 — CID 140609826

IUPAC(4Z)-4-[[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-2-(1-methylindol-3-yl)-3-oxocyclobuten-1-olate
SMILESCC(C)CC[N+]1=C(/C=C2\C(=O)C(c3cn(C)c4ccccc34)=C2[O-])C(C)(C)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C30H29F3N2O2/c1-17(2)12-13-35-24-11-10-18(30(31,32)33)14-22(24)29(3,4)25(35)15-20-27(36)26(28(20)37)21-16-34(5)23-9-7-6-8-19(21)23/h6-11,14-17H,12-13H2,1-5H3
InChIKeyJRFSVNILANUJLX-UHFFFAOYSA-N
MW506.57 g/mol
LogP5.90
Rot. Bonds5

About (4Z)-4-[[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-2-(1-methylindol-3-yl)-3-oxocyclobuten-1-olate

(4Z)-4-[[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-2-(1-methylindol-3-yl)-3-oxocyclobuten-1-olate (PubChem CID 140609826) has the molecular formula C30H29F3N2O2 and a molecular weight of 506.57 g/mol. Its IUPAC name is (4Z)-4-[[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-2-(1-methylindol-3-yl)-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name(4Z)-4-[[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-2-(1-methylindol-3-yl)-3-oxocyclobuten-1-olate
PubChem CID140609826
Molecular FormulaC30H29F3N2O2
Molecular Weight506.57 g/mol
Exact Mass506.22
IUPAC Name(4Z)-4-[[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-2-(1-methylindol-3-yl)-3-oxocyclobuten-1-olate
SMILESCC(C)CC[N+]1=C(/C=C2\C(=O)C(c3cn(C)c4ccccc34)=C2[O-])C(C)(C)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C30H29F3N2O2/c1-17(2)12-13-35-24-11-10-18(30(31,32)33)14-22(24)29(3,4)25(35)15-20-27(36)26(28(20)37)21-16-34(5)23-9-7-6-8-19(21)23/h6-11,14-17H,12-13H2,1-5H3
InChIKeyJRFSVNILANUJLX-UHFFFAOYSA-N
XLogP5.90
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.57
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (4Z)-4-[[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-2-(1-methylindol-3-yl)-3-oxocyclobuten-1-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Phenylindolyl)maleimide deriv. 71
CID 5327713
2-[5-[3,5-Bis(trifluoromethyl)phenyl]-1-(2-methylpropyl)indol-3-yl]acetamide
CID 44439259
2-[5-[3,5-Bis(trifluoromethyl)phenyl]-1-octylindol-3-yl]acetamide
CID 44439261
2,2,2-trifluoro-1-(1-methyl-1H-indol-5-yl)ethan-1-one
CID 82534654
1-(6-Tert-butyl-9-methylcarbazol-3-yl)-2,2,2-trifluoroethanone
CID 1943484
(1-Methylindol-5-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 132539408
(3R)-4,4,4-trifluoro-3-(1-methylindol-3-yl)-1-phenylbutan-1-one
CID 134946604
(E)-4-(4-fluorophenyl)-1-(1-methylindol-3-yl)but-3-en-2-one
CID 162400829
4-[1-Methyl-5-(trifluoromethyl)indol-3-yl]cyclohexan-1-one
CID 18414149
(E)-3-(1-benzylpiperidin-4-yl)-1-[1-methyl-5-(trifluoromethyl)indol-3-yl]prop-2-en-1-one
CID 21800418
1-(1-Methylindol-3-yl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propan-1-one
CID 21800532
(E)-1-(1-methylindol-3-yl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]prop-2-en-1-one
CID 21800565

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-2-(1-methylindol-3-yl)-3-oxocyclobuten-1-olate?
The IUPAC name of (4Z)-4-[[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-2-(1-methylindol-3-yl)-3-oxocyclobuten-1-olate (CID 140609826) is (4Z)-4-[[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-2-(1-methylindol-3-yl)-3-oxocyclobuten-1-olate.
What is the SMILES notation for (4Z)-4-[[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-2-(1-methylindol-3-yl)-3-oxocyclobuten-1-olate?
The canonical SMILES for (4Z)-4-[[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-2-(1-methylindol-3-yl)-3-oxocyclobuten-1-olate is CC(C)CC[N+]1=C(/C=C2\C(=O)C(c3cn(C)c4ccccc34)=C2[O-])C(C)(C)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of (4Z)-4-[[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-2-(1-methylindol-3-yl)-3-oxocyclobuten-1-olate?
The InChIKey is JRFSVNILANUJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O2/c1-17(2)12-13-35-24-11-10-18(30(31,32)33)14-22(24)29(3,4)25(35)15-20-27(36)26(28(20)37)21-16-34(5)23-9-7-6-8-19(21)23/h6-11,14-17H,12-13H2,1-5H3.
What are the key properties of (4Z)-4-[[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-2-(1-methylindol-3-yl)-3-oxocyclobuten-1-olate?
(4Z)-4-[[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-2-(1-methylindol-3-yl)-3-oxocyclobuten-1-olate has a molecular weight of 506.57 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-2-(1-methylindol-3-yl)-3-oxocyclobuten-1-olate is sourced from PubChem (CID 140609826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).