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

C20H24N2O2 — CID 3231599

IUPACethyl 1-methyl-4-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2c(ccn2C)n1Cc1ccc(C(C)C)cc1
InChIInChI=1S/C20H24N2O2/c1-5-24-20(23)19-12-18-17(10-11-21(18)4)22(19)13-15-6-8-16(9-7-15)14(2)3/h6-12,14H,5,13H2,1-4H3
InChIKeyZIHJCIJKCVKEDS-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.33
Rot. Bonds5

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

ethyl 1-methyl-4-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-b]pyrrole-5-carboxylate (PubChem CID 3231599) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is ethyl 1-methyl-4-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-4-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-b]pyrrole-5-carboxylate
PubChem CID3231599
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Nameethyl 1-methyl-4-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2c(ccn2C)n1Cc1ccc(C(C)C)cc1
InChIInChI=1S/C20H24N2O2/c1-5-24-20(23)19-12-18-17(10-11-21(18)4)22(19)13-15-6-8-16(9-7-15)14(2)3/h6-12,14H,5,13H2,1-4H3
InChIKeyZIHJCIJKCVKEDS-UHFFFAOYSA-N
XLogP4.33
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.33
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-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 1-methyl-4-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-b]pyrrole-5-carboxylate (CID 3231599) is ethyl 1-methyl-4-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 1-methyl-4-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 1-methyl-4-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2c(ccn2C)n1Cc1ccc(C(C)C)cc1.
What is the InChIKey of ethyl 1-methyl-4-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-b]pyrrole-5-carboxylate?
The InChIKey is ZIHJCIJKCVKEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-5-24-20(23)19-12-18-17(10-11-21(18)4)22(19)13-15-6-8-16(9-7-15)14(2)3/h6-12,14H,5,13H2,1-4H3.
What are the key properties of ethyl 1-methyl-4-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-b]pyrrole-5-carboxylate?
ethyl 1-methyl-4-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-b]pyrrole-5-carboxylate has a molecular weight of 324.42 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-4-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 3231599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).