1,4-dimethyl-6-pentyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol;2,2,2-trifluoroacetic acid

C16H23F3N2O3 — CID 70686036

IUPAC1,4-dimethyl-6-pentyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol;2,2,2-trifluoroacetic acid
SMILESCCCCCc1nc2c(c(C)c1O)CCN2C.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O.C2HF3O2/c1-4-5-6-7-12-13(17)10(2)11-8-9-16(3)14(11)15-12;3-2(4,5)1(6)7/h17H,4-9H2,1-3H3;(H,6,7)
InChIKeyAVYAGIKUEBYAER-UHFFFAOYSA-N
MW348.37 g/mol
LogP3.45
Rot. Bonds4

About 1,4-dimethyl-6-pentyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol;2,2,2-trifluoroacetic acid

1,4-dimethyl-6-pentyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol;2,2,2-trifluoroacetic acid (PubChem CID 70686036) has the molecular formula C16H23F3N2O3 and a molecular weight of 348.37 g/mol. Its IUPAC name is 1,4-dimethyl-6-pentyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,4-dimethyl-6-pentyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol;2,2,2-trifluoroacetic acid
PubChem CID70686036
Molecular FormulaC16H23F3N2O3
Molecular Weight348.37 g/mol
Exact Mass348.17
IUPAC Name1,4-dimethyl-6-pentyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol;2,2,2-trifluoroacetic acid
SMILESCCCCCc1nc2c(c(C)c1O)CCN2C.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O.C2HF3O2/c1-4-5-6-7-12-13(17)10(2)11-8-9-16(3)14(11)15-12;3-2(4,5)1(6)7/h17H,4-9H2,1-3H3;(H,6,7)
InChIKeyAVYAGIKUEBYAER-UHFFFAOYSA-N
XLogP3.45
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,4-dimethyl-6-pentyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

6-(Dimethylamino)-2-(10-hydroxydecyl)-4,5-dimethylpyridin-3-ol
CID 66553750
4-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-1,6-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol
CID 52948316
1,4-Dimethyl-6-decyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl acetate
CID 60168011
1,4-Dimethyl-6-hexadecyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-ol trifluoroacetic acid salt
CID 70683911
1,4-Dimethyl-6-hexadecyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl acetate
CID 70683913
1,4-Dimethyl-6-pentyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl acetate
CID 70692349
1,4-Dimethyl-6-decyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-ol trifluoro acetic acid salt
CID 70692350
1H-Pyrrolo[2,3-b]pyridin-5-ol, 2,3-dihydro-1,4,6-trimethyl-
CID 10877701
6-(Azetidin-1-yl)-2-hexadecyl-4,5-dimethylpyridin-3-ol
CID 101902802
6-(Azetidin-1-yl)-4-hexadecyl-2,5-dimethylpyridin-3-ol
CID 101902803
6-(Dimethylamino)-4-hexadecyl-2,5-dimethylpyridin-3-ol
CID 118711801
6-(Dimethylamino)-2-hexadecyl-4,5-dimethylpyridin-3-ol
CID 118711802

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-6-pentyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,4-dimethyl-6-pentyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol;2,2,2-trifluoroacetic acid (CID 70686036) is 1,4-dimethyl-6-pentyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,4-dimethyl-6-pentyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,4-dimethyl-6-pentyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol;2,2,2-trifluoroacetic acid is CCCCCc1nc2c(c(C)c1O)CCN2C.O=C(O)C(F)(F)F.
What is the InChIKey of 1,4-dimethyl-6-pentyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol;2,2,2-trifluoroacetic acid?
The InChIKey is AVYAGIKUEBYAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O.C2HF3O2/c1-4-5-6-7-12-13(17)10(2)11-8-9-16(3)14(11)15-12;3-2(4,5)1(6)7/h17H,4-9H2,1-3H3;(H,6,7).
What are the key properties of 1,4-dimethyl-6-pentyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol;2,2,2-trifluoroacetic acid?
1,4-dimethyl-6-pentyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol;2,2,2-trifluoroacetic acid has a molecular weight of 348.37 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-6-pentyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70686036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).