3-[[3-(6-ethoxy-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-1H-pyrrolo[2,3-b]pyridine

C24H23N3O4 — CID 137404914

IUPAC3-[[3-(6-ethoxy-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCCOc1ccc(C2COc3cc(Cc4c[nH]c5ncccc45)cc(OC)c3O2)cn1
InChIInChI=1S/C24H23N3O4/c1-3-29-22-7-6-16(12-26-22)21-14-30-20-11-15(10-19(28-2)23(20)31-21)9-17-13-27-24-18(17)5-4-8-25-24/h4-8,10-13,21H,3,9,14H2,1-2H3,(H,25,27)
InChIKeyQTSLZHOYLYLUFB-UHFFFAOYSA-N
MW417.47 g/mol
LogP4.47
Rot. Bonds6

About 3-[[3-(6-ethoxy-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-1H-pyrrolo[2,3-b]pyridine

3-[[3-(6-ethoxy-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 137404914) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is 3-[[3-(6-ethoxy-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[[3-(6-ethoxy-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID137404914
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name3-[[3-(6-ethoxy-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCCOc1ccc(C2COc3cc(Cc4c[nH]c5ncccc45)cc(OC)c3O2)cn1
InChIInChI=1S/C24H23N3O4/c1-3-29-22-7-6-16(12-26-22)21-14-30-20-11-15(10-19(28-2)23(20)31-21)9-17-13-27-24-18(17)5-4-8-25-24/h4-8,10-13,21H,3,9,14H2,1-2H3,(H,25,27)
InChIKeyQTSLZHOYLYLUFB-UHFFFAOYSA-N
XLogP4.47
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(6-ethoxy-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[[3-(6-ethoxy-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-1H-pyrrolo[2,3-b]pyridine (CID 137404914) is 3-[[3-(6-ethoxy-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[[3-(6-ethoxy-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[[3-(6-ethoxy-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-1H-pyrrolo[2,3-b]pyridine is CCOc1ccc(C2COc3cc(Cc4c[nH]c5ncccc45)cc(OC)c3O2)cn1.
What is the InChIKey of 3-[[3-(6-ethoxy-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is QTSLZHOYLYLUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-3-29-22-7-6-16(12-26-22)21-14-30-20-11-15(10-19(28-2)23(20)31-21)9-17-13-27-24-18(17)5-4-8-25-24/h4-8,10-13,21H,3,9,14H2,1-2H3,(H,25,27).
What are the key properties of 3-[[3-(6-ethoxy-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-1H-pyrrolo[2,3-b]pyridine?
3-[[3-(6-ethoxy-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 417.47 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(6-ethoxy-3-pyridinyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 137404914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).