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

C21H33F3N2O3 — CID 70692350

IUPAC6-decyl-1,4-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCCCc1nc2c(c(C)c1O)CCN2C.O=C(O)C(F)(F)F
InChIInChI=1S/C19H32N2O.C2HF3O2/c1-4-5-6-7-8-9-10-11-12-17-18(22)15(2)16-13-14-21(3)19(16)20-17;3-2(4,5)1(6)7/h22H,4-14H2,1-3H3;(H,6,7)
InChIKeyVRSMUJWDIIVHFU-UHFFFAOYSA-N
MW418.50 g/mol
LogP5.40
Rot. Bonds9

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

6-decyl-1,4-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol;2,2,2-trifluoroacetic acid (PubChem CID 70692350) has the molecular formula C21H33F3N2O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 6-decyl-1,4-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-decyl-1,4-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol;2,2,2-trifluoroacetic acid
PubChem CID70692350
Molecular FormulaC21H33F3N2O3
Molecular Weight418.50 g/mol
Exact Mass418.24
IUPAC Name6-decyl-1,4-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCCCc1nc2c(c(C)c1O)CCN2C.O=C(O)C(F)(F)F
InChIInChI=1S/C19H32N2O.C2HF3O2/c1-4-5-6-7-8-9-10-11-12-17-18(22)15(2)16-13-14-21(3)19(16)20-17;3-2(4,5)1(6)7/h22H,4-14H2,1-3H3;(H,6,7)
InChIKeyVRSMUJWDIIVHFU-UHFFFAOYSA-N
XLogP5.40
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

6-(2,5-Dimethylpyrrolidin-1-yl)-2-(10-hydroxydecyl)-4-methylpyridin-3-ol
CID 66553749
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-ol trifluoroacetic acid salt
CID 70686036
1,4-Dimethyl-6-pentyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl acetate
CID 70692349
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

Frequently Asked Questions

What is the IUPAC name of 6-decyl-1,4-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-decyl-1,4-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol;2,2,2-trifluoroacetic acid (CID 70692350) is 6-decyl-1,4-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-decyl-1,4-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-decyl-1,4-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol;2,2,2-trifluoroacetic acid is CCCCCCCCCCc1nc2c(c(C)c1O)CCN2C.O=C(O)C(F)(F)F.
What is the InChIKey of 6-decyl-1,4-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol;2,2,2-trifluoroacetic acid?
The InChIKey is VRSMUJWDIIVHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O.C2HF3O2/c1-4-5-6-7-8-9-10-11-12-17-18(22)15(2)16-13-14-21(3)19(16)20-17;3-2(4,5)1(6)7/h22H,4-14H2,1-3H3;(H,6,7).
What are the key properties of 6-decyl-1,4-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol;2,2,2-trifluoroacetic acid?
6-decyl-1,4-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol;2,2,2-trifluoroacetic acid has a molecular weight of 418.50 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-decyl-1,4-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70692350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).