(1,4-dimethyl-6-pentyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl) acetate

C16H24N2O2 — CID 70692349

IUPAC(1,4-dimethyl-6-pentyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl) acetate
SMILESCCCCCc1nc2c(c(C)c1OC(C)=O)CCN2C
InChIInChI=1S/C16H24N2O2/c1-5-6-7-8-14-15(20-12(3)19)11(2)13-9-10-18(4)16(13)17-14/h5-10H2,1-4H3
InChIKeyXKVOEAJZNVZTHN-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.04
Rot. Bonds5

About (1,4-dimethyl-6-pentyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl) acetate

(1,4-dimethyl-6-pentyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl) acetate (PubChem CID 70692349) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is (1,4-dimethyl-6-pentyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl) acetate.

Molecular Properties

Compound Name(1,4-dimethyl-6-pentyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl) acetate
PubChem CID70692349
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name(1,4-dimethyl-6-pentyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl) acetate
SMILESCCCCCc1nc2c(c(C)c1OC(C)=O)CCN2C
InChIInChI=1S/C16H24N2O2/c1-5-6-7-8-14-15(20-12(3)19)11(2)13-9-10-18(4)16(13)17-14/h5-10H2,1-4H3
InChIKeyXKVOEAJZNVZTHN-UHFFFAOYSA-N
XLogP3.04
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-decyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-ol trifluoro acetic acid salt
CID 70692350
(6-Hexadecyl-1,4-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl) 2,2,2-trifluoroacetate
CID 117777374
(1,4-Dimethyl-6-pentyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl) 2,2,2-trifluoroacetate
CID 117777401
3-[(1,4,6-Trimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)oxy]propanoic acid
CID 58001911
3-[(2,4,8-trimethyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)oxy]propanoic acid
CID 58001916
tert-butyl (13R)-5-ethoxy-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
CID 69356626
tert-butyl (9R,13R)-5-ethoxy-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
CID 69356630
(4R,9aR)-7-Isopropoxy-4,6-dimethyl-3,4,9,9a-tetrahydro-1H-2,4a,5-triaza-fluorene-2-carboxylic acid tert-butyl ester
CID 69359897

Frequently Asked Questions

What is the IUPAC name of (1,4-dimethyl-6-pentyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl) acetate?
The IUPAC name of (1,4-dimethyl-6-pentyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl) acetate (CID 70692349) is (1,4-dimethyl-6-pentyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl) acetate.
What is the SMILES notation for (1,4-dimethyl-6-pentyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl) acetate?
The canonical SMILES for (1,4-dimethyl-6-pentyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl) acetate is CCCCCc1nc2c(c(C)c1OC(C)=O)CCN2C.
What is the InChIKey of (1,4-dimethyl-6-pentyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl) acetate?
The InChIKey is XKVOEAJZNVZTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-5-6-7-8-14-15(20-12(3)19)11(2)13-9-10-18(4)16(13)17-14/h5-10H2,1-4H3.
What are the key properties of (1,4-dimethyl-6-pentyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl) acetate?
(1,4-dimethyl-6-pentyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl) acetate has a molecular weight of 276.38 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 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-yl) acetate is sourced from PubChem (CID 70692349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).