4-(1-ethoxyethenyl)-5-(1,4-oxazepan-4-yl)-2-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-ol

C21H23N3O4 — CID 173476432

IUPAC4-(1-ethoxyethenyl)-5-(1,4-oxazepan-4-yl)-2-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-ol
SMILESC=C(OCC)c1c(N2CCCOCC2)oc(C=C2C=Nc3ncccc32)c1O
InChIInChI=1S/C21H23N3O4/c1-3-27-14(2)18-19(25)17(28-21(18)24-8-5-10-26-11-9-24)12-15-13-23-20-16(15)6-4-7-22-20/h4,6-7,12-13,25H,2-3,5,8-11H2,1H3
InChIKeyXZZVICSESGDSSV-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.87
Rot. Bonds5

About 4-(1-ethoxyethenyl)-5-(1,4-oxazepan-4-yl)-2-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-ol

4-(1-ethoxyethenyl)-5-(1,4-oxazepan-4-yl)-2-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-ol (PubChem CID 173476432) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 4-(1-ethoxyethenyl)-5-(1,4-oxazepan-4-yl)-2-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-ol.

Molecular Properties

Compound Name4-(1-ethoxyethenyl)-5-(1,4-oxazepan-4-yl)-2-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-ol
PubChem CID173476432
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name4-(1-ethoxyethenyl)-5-(1,4-oxazepan-4-yl)-2-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-ol
SMILESC=C(OCC)c1c(N2CCCOCC2)oc(C=C2C=Nc3ncccc32)c1O
InChIInChI=1S/C21H23N3O4/c1-3-27-14(2)18-19(25)17(28-21(18)24-8-5-10-26-11-9-24)12-15-13-23-20-16(15)6-4-7-22-20/h4,6-7,12-13,25H,2-3,5,8-11H2,1H3
InChIKeyXZZVICSESGDSSV-UHFFFAOYSA-N
XLogP3.87
TPSA80.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-ethoxyethenyl)-5-(1,4-oxazepan-4-yl)-2-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-ol?
The IUPAC name of 4-(1-ethoxyethenyl)-5-(1,4-oxazepan-4-yl)-2-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-ol (CID 173476432) is 4-(1-ethoxyethenyl)-5-(1,4-oxazepan-4-yl)-2-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-ol.
What is the SMILES notation for 4-(1-ethoxyethenyl)-5-(1,4-oxazepan-4-yl)-2-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-ol?
The canonical SMILES for 4-(1-ethoxyethenyl)-5-(1,4-oxazepan-4-yl)-2-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-ol is C=C(OCC)c1c(N2CCCOCC2)oc(C=C2C=Nc3ncccc32)c1O.
What is the InChIKey of 4-(1-ethoxyethenyl)-5-(1,4-oxazepan-4-yl)-2-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-ol?
The InChIKey is XZZVICSESGDSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-3-27-14(2)18-19(25)17(28-21(18)24-8-5-10-26-11-9-24)12-15-13-23-20-16(15)6-4-7-22-20/h4,6-7,12-13,25H,2-3,5,8-11H2,1H3.
What are the key properties of 4-(1-ethoxyethenyl)-5-(1,4-oxazepan-4-yl)-2-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-ol?
4-(1-ethoxyethenyl)-5-(1,4-oxazepan-4-yl)-2-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-ol has a molecular weight of 381.43 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethoxyethenyl)-5-(1,4-oxazepan-4-yl)-2-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-ol is sourced from PubChem (CID 173476432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).