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

C27H46N2O2 — CID 70683913

IUPAC(6-hexadecyl-1,4-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl) acetate
SMILESCCCCCCCCCCCCCCCCc1nc2c(c(C)c1OC(C)=O)CCN2C
InChIInChI=1S/C27H46N2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-26(31-23(3)30)22(2)24-20-21-29(4)27(24)28-25/h5-21H2,1-4H3
InChIKeyFDRPFBAUWYBHTD-UHFFFAOYSA-N
MW430.68 g/mol
LogP7.33
Rot. Bonds16

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

(6-hexadecyl-1,4-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl) acetate (PubChem CID 70683913) has the molecular formula C27H46N2O2 and a molecular weight of 430.68 g/mol. Its IUPAC name is (6-hexadecyl-1,4-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl) acetate.

Molecular Properties

Compound Name(6-hexadecyl-1,4-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl) acetate
PubChem CID70683913
Molecular FormulaC27H46N2O2
Molecular Weight430.68 g/mol
Exact Mass430.36
IUPAC Name(6-hexadecyl-1,4-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl) acetate
SMILESCCCCCCCCCCCCCCCCc1nc2c(c(C)c1OC(C)=O)CCN2C
InChIInChI=1S/C27H46N2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-26(31-23(3)30)22(2)24-20-21-29(4)27(24)28-25/h5-21H2,1-4H3
InChIKeyFDRPFBAUWYBHTD-UHFFFAOYSA-N
XLogP7.33
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.68
LogP ≤ 57.33
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-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
1,4-Dimethyl-6-decyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-ol trifluoro acetic acid salt
CID 70692350
6-Decyl-1,4-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol
CID 60168010
6-Hexadecyl-1,4-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol
CID 70683912
(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
5-butoxy-6-(10-butoxydecyl)-N,N,4-trimethylpyridin-2-amine
CID 68253206
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

Frequently Asked Questions

What is the IUPAC name of (6-hexadecyl-1,4-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl) acetate?
The IUPAC name of (6-hexadecyl-1,4-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl) acetate (CID 70683913) is (6-hexadecyl-1,4-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl) acetate.
What is the SMILES notation for (6-hexadecyl-1,4-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl) acetate?
The canonical SMILES for (6-hexadecyl-1,4-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl) acetate is CCCCCCCCCCCCCCCCc1nc2c(c(C)c1OC(C)=O)CCN2C.
What is the InChIKey of (6-hexadecyl-1,4-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl) acetate?
The InChIKey is FDRPFBAUWYBHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-26(31-23(3)30)22(2)24-20-21-29(4)27(24)28-25/h5-21H2,1-4H3.
What are the key properties of (6-hexadecyl-1,4-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl) acetate?
(6-hexadecyl-1,4-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl) acetate has a molecular weight of 430.68 g/mol, XLogP of 7.33, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hexadecyl-1,4-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl) acetate is sourced from PubChem (CID 70683913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).