(3-formyl-1H-indol-4-yl)thallium;bis(2,2,2-trifluoroacetic acid)

C13H8F6NO5Tl — CID 11981962

IUPAC(3-formyl-1H-indol-4-yl)thallium;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=Cc1c[nH]c2cccc([Tl])c12
InChIInChI=1S/C9H6NO.2C2HF3O2.Tl/c11-6-7-5-10-9-4-2-1-3-8(7)9;2*3-2(4,5)1(6)7;/h1-2,4-6,10H;2*(H,6,7);
InChIKeyDMKJTCKDFYKHSM-UHFFFAOYSA-N
MW576.58 g/mol
LogP2.04
Rot. Bonds1

About (3-formyl-1H-indol-4-yl)thallium;bis(2,2,2-trifluoroacetic acid)

(3-formyl-1H-indol-4-yl)thallium;bis(2,2,2-trifluoroacetic acid) (PubChem CID 11981962) has the molecular formula C13H8F6NO5Tl and a molecular weight of 576.58 g/mol. Its IUPAC name is (3-formyl-1H-indol-4-yl)thallium;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3-formyl-1H-indol-4-yl)thallium;bis(2,2,2-trifluoroacetic acid)
PubChem CID11981962
Molecular FormulaC13H8F6NO5Tl
Molecular Weight576.58 g/mol
Exact Mass577.01
IUPAC Name(3-formyl-1H-indol-4-yl)thallium;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=Cc1c[nH]c2cccc([Tl])c12
InChIInChI=1S/C9H6NO.2C2HF3O2.Tl/c11-6-7-5-10-9-4-2-1-3-8(7)9;2*3-2(4,5)1(6)7;/h1-2,4-6,10H;2*(H,6,7);
InChIKeyDMKJTCKDFYKHSM-UHFFFAOYSA-N
XLogP2.04
TPSA107.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.58
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-phenylethenyl)-1H-indole-3-carbaldehyde
CID 54128147
4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carbaldehyde
CID 118807088
4-(1,2-dihydroxy-3-sulfanylpropyl)-1H-indole-3-carbaldehyde
CID 170820672
4-(4-oxobut-1-enyl)-1H-indole-3-carbaldehyde
CID 170482614
N-[(E)-(4-phenylmethoxy-1H-indol-3-yl)methylideneamino]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 174161231
N-(3-formyl-1H-indol-4-yl)-4-(trifluoromethyl)benzenesulfonamide
CID 177440182
4-(3-formyl-1H-indol-4-yl)-3,4-dihydroxybutanamide
CID 171899970
benzaldehyde;2,2,2-trifluoroacetic acid
CID 160861235
tert-butyl 4-(3-formyl-1H-indol-4-yl)piperazine-1-carboxylate
CID 87356354
4-[3-(methylamino)prop-1-enyl]-1H-indole-3-carbaldehyde
CID 169474327
1H-indole-3-carbaldehyde;1H-indole-3-carboxylic acid
CID 87759700
3-(3-formyl-1H-indol-5-yl)benzoic acid
CID 4186391

Frequently Asked Questions

What is the IUPAC name of (3-formyl-1H-indol-4-yl)thallium;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3-formyl-1H-indol-4-yl)thallium;bis(2,2,2-trifluoroacetic acid) (CID 11981962) is (3-formyl-1H-indol-4-yl)thallium;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3-formyl-1H-indol-4-yl)thallium;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3-formyl-1H-indol-4-yl)thallium;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=Cc1c[nH]c2cccc([Tl])c12.
What is the InChIKey of (3-formyl-1H-indol-4-yl)thallium;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DMKJTCKDFYKHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6NO.2C2HF3O2.Tl/c11-6-7-5-10-9-4-2-1-3-8(7)9;2*3-2(4,5)1(6)7;/h1-2,4-6,10H;2*(H,6,7);.
What are the key properties of (3-formyl-1H-indol-4-yl)thallium;bis(2,2,2-trifluoroacetic acid)?
(3-formyl-1H-indol-4-yl)thallium;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 576.58 g/mol, XLogP of 2.04, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-formyl-1H-indol-4-yl)thallium;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 11981962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).