ethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylfuro[3,2-b]pyrrole-5-carboxylate

C21H20N2O5 — CID 6487708

IUPACethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylfuro[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2oc(C)cc2n1CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H20N2O5/c1-3-27-21(26)17-12-18-16(11-13(2)28-18)22(17)9-6-10-23-19(24)14-7-4-5-8-15(14)20(23)25/h4-5,7-8,11-12H,3,6,9-10H2,1-2H3
InChIKeyVATXZDWPZGVUIX-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.41
Rot. Bonds6

About ethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylfuro[3,2-b]pyrrole-5-carboxylate

ethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylfuro[3,2-b]pyrrole-5-carboxylate (PubChem CID 6487708) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is ethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylfuro[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylfuro[3,2-b]pyrrole-5-carboxylate
PubChem CID6487708
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Nameethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylfuro[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2oc(C)cc2n1CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H20N2O5/c1-3-27-21(26)17-12-18-16(11-13(2)28-18)22(17)9-6-10-23-19(24)14-7-4-5-8-15(14)20(23)25/h4-5,7-8,11-12H,3,6,9-10H2,1-2H3
InChIKeyVATXZDWPZGVUIX-UHFFFAOYSA-N
XLogP3.41
TPSA81.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate
CID 1438980
ethyl 2-methyl-4-[2-oxo-2-(2-phenylethylamino)ethyl]furo[3,2-b]pyrrole-5-carboxylate
CID 1438768
4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylfuran-3-carboxylate
CID 16531504
ethyl 4-ethyl-2-(4-methoxyphenyl)furo[3,2-b]pyrrole-5-carboxylate
CID 58814464
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
ethyl 4-(2-cyanoethyl)-2-(4-methylphenyl)furo[3,2-b]pyrrole-5-carboxylate
CID 13087342
ethyl 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-propylpyrazole-5-carboxylate
CID 54089339
ethyl 4-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-2-methylfuro[3,2-b]pyrrole-5-carboxylate
CID 1438767
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
ethyl 2-methyl-4-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]furo[3,2-b]pyrrole-5-carboxylate
CID 1438764
methyl 4-[2-[benzyl(ethyl)amino]-2-oxoethyl]-2-methylfuro[3,2-b]pyrrole-5-carboxylate
CID 20883449
3-(1,3-dioxoisoindol-2-yl)propyl 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 55393369

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylfuro[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylfuro[3,2-b]pyrrole-5-carboxylate (CID 6487708) is ethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylfuro[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylfuro[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylfuro[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2oc(C)cc2n1CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylfuro[3,2-b]pyrrole-5-carboxylate?
The InChIKey is VATXZDWPZGVUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-3-27-21(26)17-12-18-16(11-13(2)28-18)22(17)9-6-10-23-19(24)14-7-4-5-8-15(14)20(23)25/h4-5,7-8,11-12H,3,6,9-10H2,1-2H3.
What are the key properties of ethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylfuro[3,2-b]pyrrole-5-carboxylate?
ethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylfuro[3,2-b]pyrrole-5-carboxylate has a molecular weight of 380.40 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylfuro[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 6487708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).