ethyl 1-methyl-4-[(2-methylphenyl)methyl]pyrrolo[3,2-b]pyrrole-5-carboxylate

C18H20N2O2 — CID 652578

IUPACethyl 1-methyl-4-[(2-methylphenyl)methyl]pyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2c(ccn2C)n1Cc1ccccc1C
InChIInChI=1S/C18H20N2O2/c1-4-22-18(21)17-11-16-15(9-10-19(16)3)20(17)12-14-8-6-5-7-13(14)2/h5-11H,4,12H2,1-3H3
InChIKeyXRNYOELSZHDGIT-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.51
Rot. Bonds4

About ethyl 1-methyl-4-[(2-methylphenyl)methyl]pyrrolo[3,2-b]pyrrole-5-carboxylate

ethyl 1-methyl-4-[(2-methylphenyl)methyl]pyrrolo[3,2-b]pyrrole-5-carboxylate (PubChem CID 652578) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is ethyl 1-methyl-4-[(2-methylphenyl)methyl]pyrrolo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-4-[(2-methylphenyl)methyl]pyrrolo[3,2-b]pyrrole-5-carboxylate
PubChem CID652578
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Nameethyl 1-methyl-4-[(2-methylphenyl)methyl]pyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2c(ccn2C)n1Cc1ccccc1C
InChIInChI=1S/C18H20N2O2/c1-4-22-18(21)17-11-16-15(9-10-19(16)3)20(17)12-14-8-6-5-7-13(14)2/h5-11H,4,12H2,1-3H3
InChIKeyXRNYOELSZHDGIT-UHFFFAOYSA-N
XLogP3.51
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-4-[(2-methylphenyl)methyl]pyrrolo[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 1-methyl-4-[(2-methylphenyl)methyl]pyrrolo[3,2-b]pyrrole-5-carboxylate (CID 652578) is ethyl 1-methyl-4-[(2-methylphenyl)methyl]pyrrolo[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 1-methyl-4-[(2-methylphenyl)methyl]pyrrolo[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 1-methyl-4-[(2-methylphenyl)methyl]pyrrolo[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2c(ccn2C)n1Cc1ccccc1C.
What is the InChIKey of ethyl 1-methyl-4-[(2-methylphenyl)methyl]pyrrolo[3,2-b]pyrrole-5-carboxylate?
The InChIKey is XRNYOELSZHDGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-4-22-18(21)17-11-16-15(9-10-19(16)3)20(17)12-14-8-6-5-7-13(14)2/h5-11H,4,12H2,1-3H3.
What are the key properties of ethyl 1-methyl-4-[(2-methylphenyl)methyl]pyrrolo[3,2-b]pyrrole-5-carboxylate?
ethyl 1-methyl-4-[(2-methylphenyl)methyl]pyrrolo[3,2-b]pyrrole-5-carboxylate has a molecular weight of 296.37 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-4-[(2-methylphenyl)methyl]pyrrolo[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 652578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).