[7-(2-methyl-1-octylindol-3-yl)-5-oxofuro[3,4-b]pyridin-7-yl] acetate

C26H30N2O4 — CID 19795549

IUPAC[7-(2-methyl-1-octylindol-3-yl)-5-oxofuro[3,4-b]pyridin-7-yl] acetate
SMILESCCCCCCCCn1c(C)c(C2(OC(C)=O)OC(=O)c3cccnc32)c2ccccc21
InChIInChI=1S/C26H30N2O4/c1-4-5-6-7-8-11-17-28-18(2)23(20-13-9-10-15-22(20)28)26(31-19(3)29)24-21(25(30)32-26)14-12-16-27-24/h9-10,12-16H,4-8,11,17H2,1-3H3
InChIKeyJCCIMHWYGHRASJ-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.64
Rot. Bonds9

About [7-(2-methyl-1-octylindol-3-yl)-5-oxofuro[3,4-b]pyridin-7-yl] acetate

[7-(2-methyl-1-octylindol-3-yl)-5-oxofuro[3,4-b]pyridin-7-yl] acetate (PubChem CID 19795549) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is [7-(2-methyl-1-octylindol-3-yl)-5-oxofuro[3,4-b]pyridin-7-yl] acetate.

Molecular Properties

Compound Name[7-(2-methyl-1-octylindol-3-yl)-5-oxofuro[3,4-b]pyridin-7-yl] acetate
PubChem CID19795549
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name[7-(2-methyl-1-octylindol-3-yl)-5-oxofuro[3,4-b]pyridin-7-yl] acetate
SMILESCCCCCCCCn1c(C)c(C2(OC(C)=O)OC(=O)c3cccnc32)c2ccccc21
InChIInChI=1S/C26H30N2O4/c1-4-5-6-7-8-11-17-28-18(2)23(20-13-9-10-15-22(20)28)26(31-19(3)29)24-21(25(30)32-26)14-12-16-27-24/h9-10,12-16H,4-8,11,17H2,1-3H3
InChIKeyJCCIMHWYGHRASJ-UHFFFAOYSA-N
XLogP5.64
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-(2-methyl-1-octylindol-3-yl)-5-oxofuro[3,4-b]pyridin-7-yl] acetate?
The IUPAC name of [7-(2-methyl-1-octylindol-3-yl)-5-oxofuro[3,4-b]pyridin-7-yl] acetate (CID 19795549) is [7-(2-methyl-1-octylindol-3-yl)-5-oxofuro[3,4-b]pyridin-7-yl] acetate.
What is the SMILES notation for [7-(2-methyl-1-octylindol-3-yl)-5-oxofuro[3,4-b]pyridin-7-yl] acetate?
The canonical SMILES for [7-(2-methyl-1-octylindol-3-yl)-5-oxofuro[3,4-b]pyridin-7-yl] acetate is CCCCCCCCn1c(C)c(C2(OC(C)=O)OC(=O)c3cccnc32)c2ccccc21.
What is the InChIKey of [7-(2-methyl-1-octylindol-3-yl)-5-oxofuro[3,4-b]pyridin-7-yl] acetate?
The InChIKey is JCCIMHWYGHRASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-4-5-6-7-8-11-17-28-18(2)23(20-13-9-10-15-22(20)28)26(31-19(3)29)24-21(25(30)32-26)14-12-16-27-24/h9-10,12-16H,4-8,11,17H2,1-3H3.
What are the key properties of [7-(2-methyl-1-octylindol-3-yl)-5-oxofuro[3,4-b]pyridin-7-yl] acetate?
[7-(2-methyl-1-octylindol-3-yl)-5-oxofuro[3,4-b]pyridin-7-yl] acetate has a molecular weight of 434.54 g/mol, XLogP of 5.64, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-methyl-1-octylindol-3-yl)-5-oxofuro[3,4-b]pyridin-7-yl] acetate is sourced from PubChem (CID 19795549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).