2-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine

C24H26N2O2 — CID 67262197

IUPAC2-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine
SMILESC1=CCCC(C2=COC=C(C(Cc3cc4cccnc4[nH]3)C3CCCC3)O2)=C1
InChIInChI=1S/C24H26N2O2/c1-2-9-18(10-3-1)22-15-27-16-23(28-22)21(17-7-4-5-8-17)14-20-13-19-11-6-12-25-24(19)26-20/h1-2,6,9,11-13,15-17,21H,3-5,7-8,10,14H2,(H,25,26)
InChIKeyYIOIGFMYJIAWBM-UHFFFAOYSA-N
MW374.48 g/mol
LogP5.92
Rot. Bonds5

About 2-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine

2-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 67262197) has the molecular formula C24H26N2O2 and a molecular weight of 374.48 g/mol. Its IUPAC name is 2-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID67262197
Molecular FormulaC24H26N2O2
Molecular Weight374.48 g/mol
Exact Mass374.20
IUPAC Name2-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine
SMILESC1=CCCC(C2=COC=C(C(Cc3cc4cccnc4[nH]3)C3CCCC3)O2)=C1
InChIInChI=1S/C24H26N2O2/c1-2-9-18(10-3-1)22-15-27-16-23(28-22)21(17-7-4-5-8-17)14-20-13-19-11-6-12-25-24(19)26-20/h1-2,6,9,11-13,15-17,21H,3-5,7-8,10,14H2,(H,25,26)
InChIKeyYIOIGFMYJIAWBM-UHFFFAOYSA-N
XLogP5.92
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.48
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 2-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine (CID 67262197) is 2-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 2-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 2-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine is C1=CCCC(C2=COC=C(C(Cc3cc4cccnc4[nH]3)C3CCCC3)O2)=C1.
What is the InChIKey of 2-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is YIOIGFMYJIAWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2/c1-2-9-18(10-3-1)22-15-27-16-23(28-22)21(17-7-4-5-8-17)14-20-13-19-11-6-12-25-24(19)26-20/h1-2,6,9,11-13,15-17,21H,3-5,7-8,10,14H2,(H,25,26).
What are the key properties of 2-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine?
2-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 374.48 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 67262197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).