methyl 1-[2-(2-methoxyanilino)-2-oxoethyl]-[1]benzofuro[3,2-b]pyrrole-2-carboxylate

C21H18N2O5 — CID 3238241

IUPACmethyl 1-[2-(2-methoxyanilino)-2-oxoethyl]-[1]benzofuro[3,2-b]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc2oc3ccccc3c2n1CC(=O)Nc1ccccc1OC
InChIInChI=1S/C21H18N2O5/c1-26-17-10-6-4-8-14(17)22-19(24)12-23-15(21(25)27-2)11-18-20(23)13-7-3-5-9-16(13)28-18/h3-11H,12H2,1-2H3,(H,22,24)
InChIKeyCHMRNDLQEDOFJO-UHFFFAOYSA-N
MW378.38 g/mol
LogP3.82
Rot. Bonds5

About methyl 1-[2-(2-methoxyanilino)-2-oxoethyl]-[1]benzofuro[3,2-b]pyrrole-2-carboxylate

methyl 1-[2-(2-methoxyanilino)-2-oxoethyl]-[1]benzofuro[3,2-b]pyrrole-2-carboxylate (PubChem CID 3238241) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is methyl 1-[2-(2-methoxyanilino)-2-oxoethyl]-[1]benzofuro[3,2-b]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2-methoxyanilino)-2-oxoethyl]-[1]benzofuro[3,2-b]pyrrole-2-carboxylate
PubChem CID3238241
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Namemethyl 1-[2-(2-methoxyanilino)-2-oxoethyl]-[1]benzofuro[3,2-b]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc2oc3ccccc3c2n1CC(=O)Nc1ccccc1OC
InChIInChI=1S/C21H18N2O5/c1-26-17-10-6-4-8-14(17)22-19(24)12-23-15(21(25)27-2)11-18-20(23)13-7-3-5-9-16(13)28-18/h3-11H,12H2,1-2H3,(H,22,24)
InChIKeyCHMRNDLQEDOFJO-UHFFFAOYSA-N
XLogP3.82
TPSA82.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2-methoxyanilino)-2-oxoethyl]-[1]benzofuro[3,2-b]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-[2-(2-methoxyanilino)-2-oxoethyl]-[1]benzofuro[3,2-b]pyrrole-2-carboxylate (CID 3238241) is methyl 1-[2-(2-methoxyanilino)-2-oxoethyl]-[1]benzofuro[3,2-b]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-[2-(2-methoxyanilino)-2-oxoethyl]-[1]benzofuro[3,2-b]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-[2-(2-methoxyanilino)-2-oxoethyl]-[1]benzofuro[3,2-b]pyrrole-2-carboxylate is COC(=O)c1cc2oc3ccccc3c2n1CC(=O)Nc1ccccc1OC.
What is the InChIKey of methyl 1-[2-(2-methoxyanilino)-2-oxoethyl]-[1]benzofuro[3,2-b]pyrrole-2-carboxylate?
The InChIKey is CHMRNDLQEDOFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5/c1-26-17-10-6-4-8-14(17)22-19(24)12-23-15(21(25)27-2)11-18-20(23)13-7-3-5-9-16(13)28-18/h3-11H,12H2,1-2H3,(H,22,24).
What are the key properties of methyl 1-[2-(2-methoxyanilino)-2-oxoethyl]-[1]benzofuro[3,2-b]pyrrole-2-carboxylate?
methyl 1-[2-(2-methoxyanilino)-2-oxoethyl]-[1]benzofuro[3,2-b]pyrrole-2-carboxylate has a molecular weight of 378.38 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2-methoxyanilino)-2-oxoethyl]-[1]benzofuro[3,2-b]pyrrole-2-carboxylate is sourced from PubChem (CID 3238241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).