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

C17H17ClN2O2 — CID 1438773

IUPACethyl 4-[(2-chlorophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2c(ccn2C)n1Cc1ccccc1Cl
InChIInChI=1S/C17H17ClN2O2/c1-3-22-17(21)16-10-15-14(8-9-19(15)2)20(16)11-12-6-4-5-7-13(12)18/h4-10H,3,11H2,1-2H3
InChIKeyJBDBDAIFJBSGGS-UHFFFAOYSA-N
MW316.79 g/mol
LogP3.86
Rot. Bonds4

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

ethyl 4-[(2-chlorophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate (PubChem CID 1438773) has the molecular formula C17H17ClN2O2 and a molecular weight of 316.79 g/mol. Its IUPAC name is ethyl 4-[(2-chlorophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-chlorophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
PubChem CID1438773
Molecular FormulaC17H17ClN2O2
Molecular Weight316.79 g/mol
Exact Mass316.10
IUPAC Nameethyl 4-[(2-chlorophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2c(ccn2C)n1Cc1ccccc1Cl
InChIInChI=1S/C17H17ClN2O2/c1-3-22-17(21)16-10-15-14(8-9-19(15)2)20(16)11-12-6-4-5-7-13(12)18/h4-10H,3,11H2,1-2H3
InChIKeyJBDBDAIFJBSGGS-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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Related Compounds

CID 1438796
CID 1438796
CID 1438838
CID 1438838
CID 3229405
CID 3229405
CID 648117
CID 648117
CID 651846
CID 651846
CID 652578
CID 652578
CID 655953
CID 655953
CID 1438801
CID 1438801
CID 1449809
CID 1449809
CID 1449828
CID 1449828
CID 1449830
CID 1449830
CID 1450722
CID 1450722

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-chlorophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 4-[(2-chlorophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate (CID 1438773) is ethyl 4-[(2-chlorophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 4-[(2-chlorophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 4-[(2-chlorophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2c(ccn2C)n1Cc1ccccc1Cl.
What is the InChIKey of ethyl 4-[(2-chlorophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
The InChIKey is JBDBDAIFJBSGGS-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)11-12-6-4-5-7-13(12)18/h4-10H,3,11H2,1-2H3.
What are the key properties of ethyl 4-[(2-chlorophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
ethyl 4-[(2-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-[(2-chlorophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 1438773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).