ethyl 2-(azepan-1-ylamino)-4-hydroxy-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate

C21H24N4O4 — CID 136618295

IUPACethyl 2-(azepan-1-ylamino)-4-hydroxy-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate
SMILESCCOC(=O)c1c(NN2CCCCCC2)oc(/C=C2\C=Nc3ncccc32)c1O
InChIInChI=1S/C21H24N4O4/c1-2-28-21(27)17-18(26)16(12-14-13-23-19-15(14)8-7-9-22-19)29-20(17)24-25-10-5-3-4-6-11-25/h7-9,12-13,24,26H,2-6,10-11H2,1H3/b14-12+
InChIKeyCYIDIDWRWFDMNQ-WYMLVPIESA-N
MW396.45 g/mol
LogP4.02
Rot. Bonds5

About ethyl 2-(azepan-1-ylamino)-4-hydroxy-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate

ethyl 2-(azepan-1-ylamino)-4-hydroxy-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate (PubChem CID 136618295) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is ethyl 2-(azepan-1-ylamino)-4-hydroxy-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(azepan-1-ylamino)-4-hydroxy-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate
PubChem CID136618295
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Nameethyl 2-(azepan-1-ylamino)-4-hydroxy-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate
SMILESCCOC(=O)c1c(NN2CCCCCC2)oc(/C=C2\C=Nc3ncccc32)c1O
InChIInChI=1S/C21H24N4O4/c1-2-28-21(27)17-18(26)16(12-14-13-23-19-15(14)8-7-9-22-19)29-20(17)24-25-10-5-3-4-6-11-25/h7-9,12-13,24,26H,2-6,10-11H2,1H3/b14-12+
InChIKeyCYIDIDWRWFDMNQ-WYMLVPIESA-N
XLogP4.02
TPSA100.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-(azepan-1-ylamino)-4-hydroxy-5-[(Z)-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 2-(azepan-1-ylamino)-4-hydroxy-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate?
The IUPAC name of ethyl 2-(azepan-1-ylamino)-4-hydroxy-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate (CID 136618295) is ethyl 2-(azepan-1-ylamino)-4-hydroxy-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate.
What is the SMILES notation for ethyl 2-(azepan-1-ylamino)-4-hydroxy-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate?
The canonical SMILES for ethyl 2-(azepan-1-ylamino)-4-hydroxy-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate is CCOC(=O)c1c(NN2CCCCCC2)oc(/C=C2\C=Nc3ncccc32)c1O.
What is the InChIKey of ethyl 2-(azepan-1-ylamino)-4-hydroxy-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate?
The InChIKey is CYIDIDWRWFDMNQ-WYMLVPIESA-N. The full InChI is InChI=1S/C21H24N4O4/c1-2-28-21(27)17-18(26)16(12-14-13-23-19-15(14)8-7-9-22-19)29-20(17)24-25-10-5-3-4-6-11-25/h7-9,12-13,24,26H,2-6,10-11H2,1H3/b14-12+.
What are the key properties of ethyl 2-(azepan-1-ylamino)-4-hydroxy-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate?
ethyl 2-(azepan-1-ylamino)-4-hydroxy-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate has a molecular weight of 396.45 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(azepan-1-ylamino)-4-hydroxy-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate is sourced from PubChem (CID 136618295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).