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

C17H17ClN2O2 — CID 1438796

IUPACethyl 4-[(4-chlorophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2c(ccn2C)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2O2/c1-3-22-17(21)16-10-15-14(8-9-19(15)2)20(16)11-12-4-6-13(18)7-5-12/h4-10H,3,11H2,1-2H3
InChIKeyXALDFKAWLALTHN-UHFFFAOYSA-N
MW316.79 g/mol
LogP3.86
Rot. Bonds4

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

ethyl 4-[(4-chlorophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate (PubChem CID 1438796) has the molecular formula C17H17ClN2O2 and a molecular weight of 316.79 g/mol. Its IUPAC name is ethyl 4-[(4-chlorophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-chlorophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
PubChem CID1438796
Molecular FormulaC17H17ClN2O2
Molecular Weight316.79 g/mol
Exact Mass316.10
IUPAC Nameethyl 4-[(4-chlorophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2c(ccn2C)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2O2/c1-3-22-17(21)16-10-15-14(8-9-19(15)2)20(16)11-12-4-6-13(18)7-5-12/h4-10H,3,11H2,1-2H3
InChIKeyXALDFKAWLALTHN-UHFFFAOYSA-N
XLogP3.86
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-chlorophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 4-[(4-chlorophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate (CID 1438796) is ethyl 4-[(4-chlorophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 4-[(4-chlorophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 4-[(4-chlorophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2c(ccn2C)n1Cc1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-[(4-chlorophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
The InChIKey is XALDFKAWLALTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2/c1-3-22-17(21)16-10-15-14(8-9-19(15)2)20(16)11-12-4-6-13(18)7-5-12/h4-10H,3,11H2,1-2H3.
What are the key properties of ethyl 4-[(4-chlorophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
ethyl 4-[(4-chlorophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate has a molecular weight of 316.79 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-chlorophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 1438796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).