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

C28H30N4O5 — CID 148546007

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

ethyl 4-hydroxy-2-[2-methyl-4-(2-morpholin-4-ylethyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate (PubChem CID 148546007) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is ethyl 4-hydroxy-2-[2-methyl-4-(2-morpholin-4-ylethyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-hydroxy-2-[2-methyl-4-(2-morpholin-4-ylethyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
• PubChem CID: 148546007
• Molecular Formula: C28H30N4O5
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.22
• IUPAC Name: ethyl 4-hydroxy-2-[2-methyl-4-(2-morpholin-4-ylethyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
• SMILES: CCOC(=O)c1c(Nc2ccc(CCN3CCOCC3)cc2C)oc(C=C2C=Nc3ncccc32)c1O
• InChI: InChI=1S/C28H30N4O5/c1-3-36-28(34)24-25(33)23(16-20-17-30-26-21(20)5-4-9-29-26)37-27(24)31-22-7-6-19(15-18(22)2)8-10-32-11-13-35-14-12-32/h4-7,9,15-17,31,33H,3,8,10-14H2,1-2H3
• InChIKey: NSEONRADRCDMGS-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 109.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-2-[2-methyl-4-(2-morpholin-4-ylethyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate?

The IUPAC name of ethyl 4-hydroxy-2-[2-methyl-4-(2-morpholin-4-ylethyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate (CID 148546007) is ethyl 4-hydroxy-2-[2-methyl-4-(2-morpholin-4-ylethyl)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-(2-morpholin-4-ylethyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate?

The canonical SMILES for ethyl 4-hydroxy-2-[2-methyl-4-(2-morpholin-4-ylethyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate is CCOC(=O)c1c(Nc2ccc(CCN3CCOCC3)cc2C)oc(C=C2C=Nc3ncccc32)c1O.

What is the InChIKey of ethyl 4-hydroxy-2-[2-methyl-4-(2-morpholin-4-ylethyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate?

The InChIKey is NSEONRADRCDMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-3-36-28(34)24-25(33)23(16-20-17-30-26-21(20)5-4-9-29-26)37-27(24)31-22-7-6-19(15-18(22)2)8-10-32-11-13-35-14-12-32/h4-7,9,15-17,31,33H,3,8,10-14H2,1-2H3.

What are the key properties of ethyl 4-hydroxy-2-[2-methyl-4-(2-morpholin-4-ylethyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate?

ethyl 4-hydroxy-2-[2-methyl-4-(2-morpholin-4-ylethyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate has a molecular weight of 502.57 g/mol, XLogP of 4.74, 8 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-(2-morpholin-4-ylethyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate is sourced from PubChem (CID 148546007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).