4-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-1H-indole;2,2,2-trifluoroacetic acid

C22H23F3N4O2 — CID 67162337

IUPAC4-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-1H-indole;2,2,2-trifluoroacetic acid
SMILESCN1CC2CN(c3ccc(-c4cccc5[nH]ccc45)cn3)CC2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22N4.C2HF3O2/c1-23-10-15-12-24(13-16(15)11-23)20-6-5-14(9-22-20)17-3-2-4-19-18(17)7-8-21-19;3-2(4,5)1(6)7/h2-9,15-16,21H,10-13H2,1H3;(H,6,7)
InChIKeyBDSCTWQIKVSYQE-UHFFFAOYSA-N
MW432.45 g/mol
LogP3.86
Rot. Bonds2

About 4-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-1H-indole;2,2,2-trifluoroacetic acid

4-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-1H-indole;2,2,2-trifluoroacetic acid (PubChem CID 67162337) has the molecular formula C22H23F3N4O2 and a molecular weight of 432.45 g/mol. Its IUPAC name is 4-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-1H-indole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-1H-indole;2,2,2-trifluoroacetic acid
PubChem CID67162337
Molecular FormulaC22H23F3N4O2
Molecular Weight432.45 g/mol
Exact Mass432.18
IUPAC Name4-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-1H-indole;2,2,2-trifluoroacetic acid
SMILESCN1CC2CN(c3ccc(-c4cccc5[nH]ccc45)cn3)CC2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22N4.C2HF3O2/c1-23-10-15-12-24(13-16(15)11-23)20-6-5-14(9-22-20)17-3-2-4-19-18(17)7-8-21-19;3-2(4,5)1(6)7/h2-9,15-16,21H,10-13H2,1H3;(H,6,7)
InChIKeyBDSCTWQIKVSYQE-UHFFFAOYSA-N
XLogP3.86
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-1H-indole;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-1H-indole;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-1H-indole;2,2,2-trifluoroacetic acid (CID 67162337) is 4-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-1H-indole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-1H-indole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-1H-indole;2,2,2-trifluoroacetic acid is CN1CC2CN(c3ccc(-c4cccc5[nH]ccc45)cn3)CC2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-1H-indole;2,2,2-trifluoroacetic acid?
The InChIKey is BDSCTWQIKVSYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4.C2HF3O2/c1-23-10-15-12-24(13-16(15)11-23)20-6-5-14(9-22-20)17-3-2-4-19-18(17)7-8-21-19;3-2(4,5)1(6)7/h2-9,15-16,21H,10-13H2,1H3;(H,6,7).
What are the key properties of 4-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-1H-indole;2,2,2-trifluoroacetic acid?
4-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-1H-indole;2,2,2-trifluoroacetic acid has a molecular weight of 432.45 g/mol, XLogP of 3.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-1H-indole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67162337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).