methyl 1-benzyl-3-[2-(4-methoxycarbonylanilino)-2-oxoethoxy]pyrrole-2-carboxylate

C23H22N2O6 — CID 100760823

IUPACmethyl 1-benzyl-3-[2-(4-methoxycarbonylanilino)-2-oxoethoxy]pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)COc2ccn(Cc3ccccc3)c2C(=O)OC)cc1
InChIInChI=1S/C23H22N2O6/c1-29-22(27)17-8-10-18(11-9-17)24-20(26)15-31-19-12-13-25(21(19)23(28)30-2)14-16-6-4-3-5-7-16/h3-13H,14-15H2,1-2H3,(H,24,26)
InChIKeyPEPDQRDSRXIESD-UHFFFAOYSA-N
MW422.44 g/mol
LogP3.13
Rot. Bonds8

About methyl 1-benzyl-3-[2-(4-methoxycarbonylanilino)-2-oxoethoxy]pyrrole-2-carboxylate

methyl 1-benzyl-3-[2-(4-methoxycarbonylanilino)-2-oxoethoxy]pyrrole-2-carboxylate (PubChem CID 100760823) has the molecular formula C23H22N2O6 and a molecular weight of 422.44 g/mol. Its IUPAC name is methyl 1-benzyl-3-[2-(4-methoxycarbonylanilino)-2-oxoethoxy]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-3-[2-(4-methoxycarbonylanilino)-2-oxoethoxy]pyrrole-2-carboxylate
PubChem CID100760823
Molecular FormulaC23H22N2O6
Molecular Weight422.44 g/mol
Exact Mass422.15
IUPAC Namemethyl 1-benzyl-3-[2-(4-methoxycarbonylanilino)-2-oxoethoxy]pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)COc2ccn(Cc3ccccc3)c2C(=O)OC)cc1
InChIInChI=1S/C23H22N2O6/c1-29-22(27)17-8-10-18(11-9-17)24-20(26)15-31-19-12-13-25(21(19)23(28)30-2)14-16-6-4-3-5-7-16/h3-13H,14-15H2,1-2H3,(H,24,26)
InChIKeyPEPDQRDSRXIESD-UHFFFAOYSA-N
XLogP3.13
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 7950516
methyl 4-[[2-(1-benzyl-7-oxopyrrolo[2,3-c]pyridin-6-yl)acetyl]amino]benzoate
CID 166596703
methyl 4-[[2-(2-ethylphenoxy)acetyl]amino]benzoate
CID 19175752
methyl 4-[[2-(2,3-dimethylphenoxy)acetyl]amino]benzoate
CID 720624
methyl 4-[[2-(3-phenylpropanoyloxy)acetyl]amino]benzoate
CID 7654687
methyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 807677
4-methoxy-2-[2-(4-methoxycarbonylanilino)-2-oxoethoxy]benzoic acid
CID 45418346
methyl 4-[[2-[2-(2-ethoxyethyl)-1-oxoisoquinolin-5-yl]oxyacetyl]amino]benzoate
CID 16803082
2-(2-benzylphenoxy)-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]acetamide
CID 56578005
methyl 4-[[2-[4-(benzylsulfamoyl)phenoxy]acetyl]amino]benzoate
CID 126198183
methyl 4-[(2-quinolin-8-yloxyacetyl)amino]benzoate
CID 26217849
methyl 4-[[2-(2-chlorophenoxy)acetyl]carbamothioylamino]benzoate
CID 5254098

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-3-[2-(4-methoxycarbonylanilino)-2-oxoethoxy]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-benzyl-3-[2-(4-methoxycarbonylanilino)-2-oxoethoxy]pyrrole-2-carboxylate (CID 100760823) is methyl 1-benzyl-3-[2-(4-methoxycarbonylanilino)-2-oxoethoxy]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-benzyl-3-[2-(4-methoxycarbonylanilino)-2-oxoethoxy]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-benzyl-3-[2-(4-methoxycarbonylanilino)-2-oxoethoxy]pyrrole-2-carboxylate is COC(=O)c1ccc(NC(=O)COc2ccn(Cc3ccccc3)c2C(=O)OC)cc1.
What is the InChIKey of methyl 1-benzyl-3-[2-(4-methoxycarbonylanilino)-2-oxoethoxy]pyrrole-2-carboxylate?
The InChIKey is PEPDQRDSRXIESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6/c1-29-22(27)17-8-10-18(11-9-17)24-20(26)15-31-19-12-13-25(21(19)23(28)30-2)14-16-6-4-3-5-7-16/h3-13H,14-15H2,1-2H3,(H,24,26).
What are the key properties of methyl 1-benzyl-3-[2-(4-methoxycarbonylanilino)-2-oxoethoxy]pyrrole-2-carboxylate?
methyl 1-benzyl-3-[2-(4-methoxycarbonylanilino)-2-oxoethoxy]pyrrole-2-carboxylate has a molecular weight of 422.44 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-3-[2-(4-methoxycarbonylanilino)-2-oxoethoxy]pyrrole-2-carboxylate is sourced from PubChem (CID 100760823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).