ethyl 2-(1,3,3a,7a-tetrahydroisoindol-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate

C23H21N3O4 — CID 163736378

IUPACethyl 2-(1,3,3a,7a-tetrahydroisoindol-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
SMILESCCOC(=O)c1c(N2CC3C=CC=CC3C2)oc(C=C2C=Nc3ncccc32)c1O
InChIInChI=1S/C23H21N3O4/c1-2-29-23(28)19-20(27)18(10-16-11-25-21-17(16)8-5-9-24-21)30-22(19)26-12-14-6-3-4-7-15(14)13-26/h3-11,14-15,27H,2,12-13H2,1H3
InChIKeyMQBURTRDRUNEKE-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.99
Rot. Bonds4

About ethyl 2-(1,3,3a,7a-tetrahydroisoindol-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate

ethyl 2-(1,3,3a,7a-tetrahydroisoindol-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate (PubChem CID 163736378) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is ethyl 2-(1,3,3a,7a-tetrahydroisoindol-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1,3,3a,7a-tetrahydroisoindol-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
PubChem CID163736378
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Nameethyl 2-(1,3,3a,7a-tetrahydroisoindol-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
SMILESCCOC(=O)c1c(N2CC3C=CC=CC3C2)oc(C=C2C=Nc3ncccc32)c1O
InChIInChI=1S/C23H21N3O4/c1-2-29-23(28)19-20(27)18(10-16-11-25-21-17(16)8-5-9-24-21)30-22(19)26-12-14-6-3-4-7-15(14)13-26/h3-11,14-15,27H,2,12-13H2,1H3
InChIKeyMQBURTRDRUNEKE-UHFFFAOYSA-N
XLogP3.99
TPSA88.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3,3a,7a-tetrahydroisoindol-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate?
The IUPAC name of ethyl 2-(1,3,3a,7a-tetrahydroisoindol-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate (CID 163736378) is ethyl 2-(1,3,3a,7a-tetrahydroisoindol-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate.
What is the SMILES notation for ethyl 2-(1,3,3a,7a-tetrahydroisoindol-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate?
The canonical SMILES for ethyl 2-(1,3,3a,7a-tetrahydroisoindol-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate is CCOC(=O)c1c(N2CC3C=CC=CC3C2)oc(C=C2C=Nc3ncccc32)c1O.
What is the InChIKey of ethyl 2-(1,3,3a,7a-tetrahydroisoindol-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate?
The InChIKey is MQBURTRDRUNEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-2-29-23(28)19-20(27)18(10-16-11-25-21-17(16)8-5-9-24-21)30-22(19)26-12-14-6-3-4-7-15(14)13-26/h3-11,14-15,27H,2,12-13H2,1H3.
What are the key properties of ethyl 2-(1,3,3a,7a-tetrahydroisoindol-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate?
ethyl 2-(1,3,3a,7a-tetrahydroisoindol-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate has a molecular weight of 403.44 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3,3a,7a-tetrahydroisoindol-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate is sourced from PubChem (CID 163736378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).