(4Z)-2-[1-[3-fluoro-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate

C31H22F4N2O2 — CID 140609803

IUPAC(4Z)-2-[1-[3-fluoro-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate
SMILESC[N+]1=C(/C=C2\C(=O)C(c3cn(-c4cc(F)cc(C(F)(F)F)c4)c4ccccc34)=C2[O-])C(C)(C)c2ccccc21
InChIInChI=1S/C31H22F4N2O2/c1-30(2)23-9-5-7-11-25(23)36(3)26(30)15-21-28(38)27(29(21)39)22-16-37(24-10-6-4-8-20(22)24)19-13-17(31(33,34)35)12-18(32)14-19/h4-16H,1-3H3
InChIKeyCMIHLURLBNDPLQ-UHFFFAOYSA-N
MW530.52 g/mol
LogP6.08
Rot. Bonds3

About (4Z)-2-[1-[3-fluoro-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate

(4Z)-2-[1-[3-fluoro-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate (PubChem CID 140609803) has the molecular formula C31H22F4N2O2 and a molecular weight of 530.52 g/mol. Its IUPAC name is (4Z)-2-[1-[3-fluoro-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate.

Molecular Properties

Compound Name(4Z)-2-[1-[3-fluoro-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate
PubChem CID140609803
Molecular FormulaC31H22F4N2O2
Molecular Weight530.52 g/mol
Exact Mass530.16
IUPAC Name(4Z)-2-[1-[3-fluoro-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate
SMILESC[N+]1=C(/C=C2\C(=O)C(c3cn(-c4cc(F)cc(C(F)(F)F)c4)c4ccccc34)=C2[O-])C(C)(C)c2ccccc21
InChIInChI=1S/C31H22F4N2O2/c1-30(2)23-9-5-7-11-25(23)36(3)26(30)15-21-28(38)27(29(21)39)22-16-37(24-10-6-4-8-20(22)24)19-13-17(31(33,34)35)12-18(32)14-19/h4-16H,1-3H3
InChIKeyCMIHLURLBNDPLQ-UHFFFAOYSA-N
XLogP6.08
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.52
LogP ≤ 56.08
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)-2-[1-[3-fluoro-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate with MolForge

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Related Compounds

(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-(2-Fluorophenyl)imino-2-(1-methylindol-3-yl)naphthalen-1-one
CID 164670102
4-(3-Fluorophenyl)imino-2-(1-methylindol-3-yl)naphthalen-1-one
CID 164670106
4-(4-Fluorophenyl)imino-2-(1-methylindol-3-yl)naphthalen-1-one
CID 164670108
4-(2,4-Difluorophenyl)imino-2-(1-methylindol-3-yl)naphthalen-1-one
CID 164670112
1-[3-[(4-Fluorophenyl)methyl]-1-methylindol-6-yl]ethanone
CID 67473797
(4E)-2-(5-fluoro-1-methylindol-3-yl)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate
CID 72652304
2-[1-[3-Methyl-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate
CID 72652322
1-(1-Benzyl-4-fluoroindol-3-yl)propan-2-one
CID 83783697
(4Z)-2-(5-fluoro-2-methyl-1H-indol-3-yl)-3-hydroxy-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one
CID 89623936
(4Z)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(2-methylpropyl)indol-1-ium-3-ylidene]-3-hydroxy-2-[2-(2-methylpropyl)-1-[3-methyl-5-(trifluoromethyl)phenyl]indol-3-yl]cyclobut-2-en-1-one
CID 89623960

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-[1-[3-fluoro-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate?
The IUPAC name of (4Z)-2-[1-[3-fluoro-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate (CID 140609803) is (4Z)-2-[1-[3-fluoro-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate.
What is the SMILES notation for (4Z)-2-[1-[3-fluoro-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate?
The canonical SMILES for (4Z)-2-[1-[3-fluoro-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate is C[N+]1=C(/C=C2\C(=O)C(c3cn(-c4cc(F)cc(C(F)(F)F)c4)c4ccccc34)=C2[O-])C(C)(C)c2ccccc21.
What is the InChIKey of (4Z)-2-[1-[3-fluoro-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate?
The InChIKey is CMIHLURLBNDPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F4N2O2/c1-30(2)23-9-5-7-11-25(23)36(3)26(30)15-21-28(38)27(29(21)39)22-16-37(24-10-6-4-8-20(22)24)19-13-17(31(33,34)35)12-18(32)14-19/h4-16H,1-3H3.
What are the key properties of (4Z)-2-[1-[3-fluoro-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate?
(4Z)-2-[1-[3-fluoro-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate has a molecular weight of 530.52 g/mol, XLogP of 6.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-[1-[3-fluoro-5-(trifluoromethyl)phenyl]indol-3-yl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate is sourced from PubChem (CID 140609803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).