2-(indolo[2,1-a]isoquinolin-7-ium-12-ylidenemethyl)phenol;2,2,2-trifluoroacetate

C25H16F3NO3 — CID 68831923

IUPAC2-(indolo[2,1-a]isoquinolin-7-ium-12-ylidenemethyl)phenol;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.Oc1ccccc1C=C1c2ccccc2-[n+]2ccc3ccccc3c21
InChIInChI=1S/C23H15NO.C2HF3O2/c25-22-12-6-2-8-17(22)15-20-19-10-4-5-11-21(19)24-14-13-16-7-1-3-9-18(16)23(20)24;3-2(4,5)1(6)7/h1-15H;(H,6,7)
InChIKeyDDFGCWVYSVNRHQ-UHFFFAOYSA-N
MW435.40 g/mol
LogP4.02
Rot. Bonds1

About 2-(indolo[2,1-a]isoquinolin-7-ium-12-ylidenemethyl)phenol;2,2,2-trifluoroacetate

2-(indolo[2,1-a]isoquinolin-7-ium-12-ylidenemethyl)phenol;2,2,2-trifluoroacetate (PubChem CID 68831923) has the molecular formula C25H16F3NO3 and a molecular weight of 435.40 g/mol. Its IUPAC name is 2-(indolo[2,1-a]isoquinolin-7-ium-12-ylidenemethyl)phenol;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-(indolo[2,1-a]isoquinolin-7-ium-12-ylidenemethyl)phenol;2,2,2-trifluoroacetate
PubChem CID68831923
Molecular FormulaC25H16F3NO3
Molecular Weight435.40 g/mol
Exact Mass435.11
IUPAC Name2-(indolo[2,1-a]isoquinolin-7-ium-12-ylidenemethyl)phenol;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.Oc1ccccc1C=C1c2ccccc2-[n+]2ccc3ccccc3c21
InChIInChI=1S/C23H15NO.C2HF3O2/c25-22-12-6-2-8-17(22)15-20-19-10-4-5-11-21(19)24-14-13-16-7-1-3-9-18(16)23(20)24;3-2(4,5)1(6)7/h1-15H;(H,6,7)
InChIKeyDDFGCWVYSVNRHQ-UHFFFAOYSA-N
XLogP4.02
TPSA64.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(indolo[2,1-a]isoquinolin-7-ium-12-ylidenemethyl)phenol;2,2,2-trifluoroacetate?
The IUPAC name of 2-(indolo[2,1-a]isoquinolin-7-ium-12-ylidenemethyl)phenol;2,2,2-trifluoroacetate (CID 68831923) is 2-(indolo[2,1-a]isoquinolin-7-ium-12-ylidenemethyl)phenol;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-(indolo[2,1-a]isoquinolin-7-ium-12-ylidenemethyl)phenol;2,2,2-trifluoroacetate?
The canonical SMILES for 2-(indolo[2,1-a]isoquinolin-7-ium-12-ylidenemethyl)phenol;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.Oc1ccccc1C=C1c2ccccc2-[n+]2ccc3ccccc3c21.
What is the InChIKey of 2-(indolo[2,1-a]isoquinolin-7-ium-12-ylidenemethyl)phenol;2,2,2-trifluoroacetate?
The InChIKey is DDFGCWVYSVNRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15NO.C2HF3O2/c25-22-12-6-2-8-17(22)15-20-19-10-4-5-11-21(19)24-14-13-16-7-1-3-9-18(16)23(20)24;3-2(4,5)1(6)7/h1-15H;(H,6,7).
What are the key properties of 2-(indolo[2,1-a]isoquinolin-7-ium-12-ylidenemethyl)phenol;2,2,2-trifluoroacetate?
2-(indolo[2,1-a]isoquinolin-7-ium-12-ylidenemethyl)phenol;2,2,2-trifluoroacetate has a molecular weight of 435.40 g/mol, XLogP of 4.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(indolo[2,1-a]isoquinolin-7-ium-12-ylidenemethyl)phenol;2,2,2-trifluoroacetate is sourced from PubChem (CID 68831923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).