ethyl 2-[[(1R,2S)-2-cyclohexa-2,4-dien-1-ylcyclopropyl]amino]-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate

C24H23N3O4 — CID 173476468

IUPACethyl 2-[[(1R,2S)-2-cyclohexa-2,4-dien-1-ylcyclopropyl]amino]-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
SMILESCCOC(=O)c1c(N[C@@H]2C[C@H]2C2C=CC=CC2)oc(C=C2C=Nc3ncccc32)c1O
InChIInChI=1S/C24H23N3O4/c1-2-30-24(29)20-21(28)19(11-15-13-26-22-16(15)9-6-10-25-22)31-23(20)27-18-12-17(18)14-7-4-3-5-8-14/h3-7,9-11,13-14,17-18,27-28H,2,8,12H2,1H3/t14?,17-,18+/m0/s1
InChIKeyYYHXDYJAWJEUIJ-CXRLMVSZSA-N
MW417.47 g/mol
LogP4.75
Rot. Bonds6

About ethyl 2-[[(1R,2S)-2-cyclohexa-2,4-dien-1-ylcyclopropyl]amino]-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate

ethyl 2-[[(1R,2S)-2-cyclohexa-2,4-dien-1-ylcyclopropyl]amino]-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate (PubChem CID 173476468) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is ethyl 2-[[(1R,2S)-2-cyclohexa-2,4-dien-1-ylcyclopropyl]amino]-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(1R,2S)-2-cyclohexa-2,4-dien-1-ylcyclopropyl]amino]-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
PubChem CID173476468
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Nameethyl 2-[[(1R,2S)-2-cyclohexa-2,4-dien-1-ylcyclopropyl]amino]-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
SMILESCCOC(=O)c1c(N[C@@H]2C[C@H]2C2C=CC=CC2)oc(C=C2C=Nc3ncccc32)c1O
InChIInChI=1S/C24H23N3O4/c1-2-30-24(29)20-21(28)19(11-15-13-26-22-16(15)9-6-10-25-22)31-23(20)27-18-12-17(18)14-7-4-3-5-8-14/h3-7,9-11,13-14,17-18,27-28H,2,8,12H2,1H3/t14?,17-,18+/m0/s1
InChIKeyYYHXDYJAWJEUIJ-CXRLMVSZSA-N
XLogP4.75
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[(1R,2S)-2-cyclohexa-2,4-dien-1-ylcyclopropyl]amino]-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate with MolForge

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Related Compounds

ethyl 2-(cyclopentylamino)-4-hydroxy-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate
CID 136618331
ethyl 2-(1,3,3a,7a-tetrahydroisoindol-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 163736378
ethyl 4-hydroxy-2-(4-methylanilino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 148546047
ethyl 4-hydroxy-2-[4-(hydroxymethyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 148546033
CID 173476418
CID 173476418
ethyl 4-hydroxy-2-(4-methylpiperidin-1-yl)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 137092927
ethyl 2-(4-acetyl-1,4-diazepan-1-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 137129958
ethyl 4-hydroxy-2-morpholin-4-yl-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 137071514
ethyl 2-[heptan-4-yl(methyl)amino]-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 173476436
ethyl 2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 137100611
ethyl 4-hydroxy-2-[4-(hydroxymethyl)piperidin-1-yl]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 137047825
2-methoxyethyl 2-(2,2-dimethylhydrazinyl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 147225265

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1R,2S)-2-cyclohexa-2,4-dien-1-ylcyclopropyl]amino]-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate?
The IUPAC name of ethyl 2-[[(1R,2S)-2-cyclohexa-2,4-dien-1-ylcyclopropyl]amino]-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate (CID 173476468) is ethyl 2-[[(1R,2S)-2-cyclohexa-2,4-dien-1-ylcyclopropyl]amino]-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(1R,2S)-2-cyclohexa-2,4-dien-1-ylcyclopropyl]amino]-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate?
The canonical SMILES for ethyl 2-[[(1R,2S)-2-cyclohexa-2,4-dien-1-ylcyclopropyl]amino]-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate is CCOC(=O)c1c(N[C@@H]2C[C@H]2C2C=CC=CC2)oc(C=C2C=Nc3ncccc32)c1O.
What is the InChIKey of ethyl 2-[[(1R,2S)-2-cyclohexa-2,4-dien-1-ylcyclopropyl]amino]-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate?
The InChIKey is YYHXDYJAWJEUIJ-CXRLMVSZSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-2-30-24(29)20-21(28)19(11-15-13-26-22-16(15)9-6-10-25-22)31-23(20)27-18-12-17(18)14-7-4-3-5-8-14/h3-7,9-11,13-14,17-18,27-28H,2,8,12H2,1H3/t14?,17-,18+/m0/s1.
What are the key properties of ethyl 2-[[(1R,2S)-2-cyclohexa-2,4-dien-1-ylcyclopropyl]amino]-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate?
ethyl 2-[[(1R,2S)-2-cyclohexa-2,4-dien-1-ylcyclopropyl]amino]-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate has a molecular weight of 417.47 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1R,2S)-2-cyclohexa-2,4-dien-1-ylcyclopropyl]amino]-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate is sourced from PubChem (CID 173476468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).