ethyl 4-hydroxy-2-[2-methyl-4-(3-morpholin-4-ylprop-1-ynyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate

C29H28N4O5 — CID 160607666

IUPACethyl 4-hydroxy-2-[2-methyl-4-(3-morpholin-4-ylprop-1-ynyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
SMILESCCOC(=O)c1c(Nc2ccc(C#CCN3CCOCC3)cc2C)oc(C=C2C=Nc3ncccc32)c1O
InChIInChI=1S/C29H28N4O5/c1-3-37-29(35)25-26(34)24(17-21-18-31-27-22(21)7-4-10-30-27)38-28(25)32-23-9-8-20(16-19(23)2)6-5-11-33-12-14-36-15-13-33/h4,7-10,16-18,32,34H,3,11-15H2,1-2H3
InChIKeyARMCEOAVHJYQAS-UHFFFAOYSA-N
MW512.57 g/mol
LogP4.55
Rot. Bonds6

About ethyl 4-hydroxy-2-[2-methyl-4-(3-morpholin-4-ylprop-1-ynyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate

ethyl 4-hydroxy-2-[2-methyl-4-(3-morpholin-4-ylprop-1-ynyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate (PubChem CID 160607666) has the molecular formula C29H28N4O5 and a molecular weight of 512.57 g/mol. Its IUPAC name is ethyl 4-hydroxy-2-[2-methyl-4-(3-morpholin-4-ylprop-1-ynyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-2-[2-methyl-4-(3-morpholin-4-ylprop-1-ynyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
PubChem CID160607666
Molecular FormulaC29H28N4O5
Molecular Weight512.57 g/mol
Exact Mass512.21
IUPAC Nameethyl 4-hydroxy-2-[2-methyl-4-(3-morpholin-4-ylprop-1-ynyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
SMILESCCOC(=O)c1c(Nc2ccc(C#CCN3CCOCC3)cc2C)oc(C=C2C=Nc3ncccc32)c1O
InChIInChI=1S/C29H28N4O5/c1-3-37-29(35)25-26(34)24(17-21-18-31-27-22(21)7-4-10-30-27)38-28(25)32-23-9-8-20(16-19(23)2)6-5-11-33-12-14-36-15-13-33/h4,7-10,16-18,32,34H,3,11-15H2,1-2H3
InChIKeyARMCEOAVHJYQAS-UHFFFAOYSA-N
XLogP4.55
TPSA109.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 4-hydroxy-2-[2-methyl-4-(3-morpholin-4-ylprop-1-ynyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-2-[2-methyl-4-(3-morpholin-4-ylprop-1-ynyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-2-[2-methyl-4-(3-morpholin-4-ylprop-1-ynyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate (CID 160607666) is ethyl 4-hydroxy-2-[2-methyl-4-(3-morpholin-4-ylprop-1-ynyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-2-[2-methyl-4-(3-morpholin-4-ylprop-1-ynyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-2-[2-methyl-4-(3-morpholin-4-ylprop-1-ynyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate is CCOC(=O)c1c(Nc2ccc(C#CCN3CCOCC3)cc2C)oc(C=C2C=Nc3ncccc32)c1O.
What is the InChIKey of ethyl 4-hydroxy-2-[2-methyl-4-(3-morpholin-4-ylprop-1-ynyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate?
The InChIKey is ARMCEOAVHJYQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O5/c1-3-37-29(35)25-26(34)24(17-21-18-31-27-22(21)7-4-10-30-27)38-28(25)32-23-9-8-20(16-19(23)2)6-5-11-33-12-14-36-15-13-33/h4,7-10,16-18,32,34H,3,11-15H2,1-2H3.
What are the key properties of ethyl 4-hydroxy-2-[2-methyl-4-(3-morpholin-4-ylprop-1-ynyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate?
ethyl 4-hydroxy-2-[2-methyl-4-(3-morpholin-4-ylprop-1-ynyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate has a molecular weight of 512.57 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-2-[2-methyl-4-(3-morpholin-4-ylprop-1-ynyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate is sourced from PubChem (CID 160607666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).