6-(4-chloro-3-methoxyphenyl)pyrrolo[3,4-b]pyridine-5,7-dione;2,2,2-trifluoroacetic acid

C16H10ClF3N2O5 — CID 56587903

IUPAC6-(4-chloro-3-methoxyphenyl)pyrrolo[3,4-b]pyridine-5,7-dione;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2C(=O)c3cccnc3C2=O)ccc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C14H9ClN2O3.C2HF3O2/c1-20-11-7-8(4-5-10(11)15)17-13(18)9-3-2-6-16-12(9)14(17)19;3-2(4,5)1(6)7/h2-7H,1H3;(H,6,7)
InChIKeyCKHYTUCDGAUZAI-UHFFFAOYSA-N
MW402.71 g/mol
LogP3.18
Rot. Bonds2

About 6-(4-chloro-3-methoxyphenyl)pyrrolo[3,4-b]pyridine-5,7-dione;2,2,2-trifluoroacetic acid

6-(4-chloro-3-methoxyphenyl)pyrrolo[3,4-b]pyridine-5,7-dione;2,2,2-trifluoroacetic acid (PubChem CID 56587903) has the molecular formula C16H10ClF3N2O5 and a molecular weight of 402.71 g/mol. Its IUPAC name is 6-(4-chloro-3-methoxyphenyl)pyrrolo[3,4-b]pyridine-5,7-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(4-chloro-3-methoxyphenyl)pyrrolo[3,4-b]pyridine-5,7-dione;2,2,2-trifluoroacetic acid
PubChem CID56587903
Molecular FormulaC16H10ClF3N2O5
Molecular Weight402.71 g/mol
Exact Mass402.02
IUPAC Name6-(4-chloro-3-methoxyphenyl)pyrrolo[3,4-b]pyridine-5,7-dione;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2C(=O)c3cccnc3C2=O)ccc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C14H9ClN2O3.C2HF3O2/c1-20-11-7-8(4-5-10(11)15)17-13(18)9-3-2-6-16-12(9)14(17)19;3-2(4,5)1(6)7/h2-7H,1H3;(H,6,7)
InChIKeyCKHYTUCDGAUZAI-UHFFFAOYSA-N
XLogP3.18
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.71
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-3-methoxyphenyl)pyrrolo[3,4-b]pyridine-5,7-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(4-chloro-3-methoxyphenyl)pyrrolo[3,4-b]pyridine-5,7-dione;2,2,2-trifluoroacetic acid (CID 56587903) is 6-(4-chloro-3-methoxyphenyl)pyrrolo[3,4-b]pyridine-5,7-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(4-chloro-3-methoxyphenyl)pyrrolo[3,4-b]pyridine-5,7-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(4-chloro-3-methoxyphenyl)pyrrolo[3,4-b]pyridine-5,7-dione;2,2,2-trifluoroacetic acid is COc1cc(N2C(=O)c3cccnc3C2=O)ccc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(4-chloro-3-methoxyphenyl)pyrrolo[3,4-b]pyridine-5,7-dione;2,2,2-trifluoroacetic acid?
The InChIKey is CKHYTUCDGAUZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O3.C2HF3O2/c1-20-11-7-8(4-5-10(11)15)17-13(18)9-3-2-6-16-12(9)14(17)19;3-2(4,5)1(6)7/h2-7H,1H3;(H,6,7).
What are the key properties of 6-(4-chloro-3-methoxyphenyl)pyrrolo[3,4-b]pyridine-5,7-dione;2,2,2-trifluoroacetic acid?
6-(4-chloro-3-methoxyphenyl)pyrrolo[3,4-b]pyridine-5,7-dione;2,2,2-trifluoroacetic acid has a molecular weight of 402.71 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-3-methoxyphenyl)pyrrolo[3,4-b]pyridine-5,7-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56587903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).