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

C18H17N3O2 — CID 1449812

IUPACethyl 4-[(4-cyanophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2c(ccn2C)n1Cc1ccc(C#N)cc1
InChIInChI=1S/C18H17N3O2/c1-3-23-18(22)17-10-16-15(8-9-20(16)2)21(17)12-14-6-4-13(11-19)5-7-14/h4-10H,3,12H2,1-2H3
InChIKeyNZJSBRPZDVQERY-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.08
Rot. Bonds4

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

ethyl 4-[(4-cyanophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate (PubChem CID 1449812) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl 4-[(4-cyanophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-cyanophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
PubChem CID1449812
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Nameethyl 4-[(4-cyanophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2c(ccn2C)n1Cc1ccc(C#N)cc1
InChIInChI=1S/C18H17N3O2/c1-3-23-18(22)17-10-16-15(8-9-20(16)2)21(17)12-14-6-4-13(11-19)5-7-14/h4-10H,3,12H2,1-2H3
InChIKeyNZJSBRPZDVQERY-UHFFFAOYSA-N
XLogP3.08
TPSA59.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-cyanophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 4-[(4-cyanophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate (CID 1449812) is ethyl 4-[(4-cyanophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 4-[(4-cyanophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 4-[(4-cyanophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2c(ccn2C)n1Cc1ccc(C#N)cc1.
What is the InChIKey of ethyl 4-[(4-cyanophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
The InChIKey is NZJSBRPZDVQERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-3-23-18(22)17-10-16-15(8-9-20(16)2)21(17)12-14-6-4-13(11-19)5-7-14/h4-10H,3,12H2,1-2H3.
What are the key properties of ethyl 4-[(4-cyanophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
ethyl 4-[(4-cyanophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-cyanophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 1449812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).