ethyl 4-hydroxy-2-[2-(2-hydroxyethoxymethoxymethyl)piperidin-1-yl]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate

C24H29N3O7 — CID 173476471

IUPACethyl 4-hydroxy-2-[2-(2-hydroxyethoxymethoxymethyl)piperidin-1-yl]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
SMILESCCOC(=O)c1c(N2CCCCC2COCOCCO)oc(C=C2C=Nc3ncccc32)c1O
InChIInChI=1S/C24H29N3O7/c1-2-33-24(30)20-21(29)19(12-16-13-26-22-18(16)7-5-8-25-22)34-23(20)27-9-4-3-6-17(27)14-32-15-31-11-10-28/h5,7-8,12-13,17,28-29H,2-4,6,9-11,14-15H2,1H3
InChIKeyYMYGSAFEXJJWFW-UHFFFAOYSA-N
MW471.51 g/mol
LogP3.16
Rot. Bonds10

About ethyl 4-hydroxy-2-[2-(2-hydroxyethoxymethoxymethyl)piperidin-1-yl]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate

ethyl 4-hydroxy-2-[2-(2-hydroxyethoxymethoxymethyl)piperidin-1-yl]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate (PubChem CID 173476471) has the molecular formula C24H29N3O7 and a molecular weight of 471.51 g/mol. Its IUPAC name is ethyl 4-hydroxy-2-[2-(2-hydroxyethoxymethoxymethyl)piperidin-1-yl]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-2-[2-(2-hydroxyethoxymethoxymethyl)piperidin-1-yl]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
PubChem CID173476471
Molecular FormulaC24H29N3O7
Molecular Weight471.51 g/mol
Exact Mass471.20
IUPAC Nameethyl 4-hydroxy-2-[2-(2-hydroxyethoxymethoxymethyl)piperidin-1-yl]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
SMILESCCOC(=O)c1c(N2CCCCC2COCOCCO)oc(C=C2C=Nc3ncccc32)c1O
InChIInChI=1S/C24H29N3O7/c1-2-33-24(30)20-21(29)19(12-16-13-26-22-18(16)7-5-8-25-22)34-23(20)27-9-4-3-6-17(27)14-32-15-31-11-10-28/h5,7-8,12-13,17,28-29H,2-4,6,9-11,14-15H2,1H3
InChIKeyYMYGSAFEXJJWFW-UHFFFAOYSA-N
XLogP3.16
TPSA126.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-2-[2-(2-hydroxyethoxymethoxymethyl)piperidin-1-yl]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-2-[2-(2-hydroxyethoxymethoxymethyl)piperidin-1-yl]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate (CID 173476471) is ethyl 4-hydroxy-2-[2-(2-hydroxyethoxymethoxymethyl)piperidin-1-yl]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-2-[2-(2-hydroxyethoxymethoxymethyl)piperidin-1-yl]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-2-[2-(2-hydroxyethoxymethoxymethyl)piperidin-1-yl]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate is CCOC(=O)c1c(N2CCCCC2COCOCCO)oc(C=C2C=Nc3ncccc32)c1O.
What is the InChIKey of ethyl 4-hydroxy-2-[2-(2-hydroxyethoxymethoxymethyl)piperidin-1-yl]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate?
The InChIKey is YMYGSAFEXJJWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O7/c1-2-33-24(30)20-21(29)19(12-16-13-26-22-18(16)7-5-8-25-22)34-23(20)27-9-4-3-6-17(27)14-32-15-31-11-10-28/h5,7-8,12-13,17,28-29H,2-4,6,9-11,14-15H2,1H3.
What are the key properties of ethyl 4-hydroxy-2-[2-(2-hydroxyethoxymethoxymethyl)piperidin-1-yl]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate?
ethyl 4-hydroxy-2-[2-(2-hydroxyethoxymethoxymethyl)piperidin-1-yl]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate has a molecular weight of 471.51 g/mol, XLogP of 3.16, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-2-[2-(2-hydroxyethoxymethoxymethyl)piperidin-1-yl]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate is sourced from PubChem (CID 173476471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).