Ethyl 3-amino-5-cyano-1-phenyl-6-pyrrol-1-ylpyrrolo[2,3-b]pyridine-2-carboxylate

C21H17N5O2 — CID 139236377

IUPACethyl 3-amino-5-cyano-1-phenyl-6-pyrrol-1-ylpyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1c(N)c2cc(C#N)c(-n3cccc3)nc2n1-c1ccccc1
InChIInChI=1S/C21H17N5O2/c1-2-28-21(27)18-17(23)16-12-14(13-22)19(25-10-6-7-11-25)24-20(16)26(18)15-8-4-3-5-9-15/h3-12H,2,23H2,1H3
InChIKeyJUCSQRIOXPYKEI-UHFFFAOYSA-N
MW371.40 g/mol
LogP3.45
Rot. Bonds4

About Ethyl 3-amino-5-cyano-1-phenyl-6-pyrrol-1-ylpyrrolo[2,3-b]pyridine-2-carboxylate

Ethyl 3-amino-5-cyano-1-phenyl-6-pyrrol-1-ylpyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 139236377) has the molecular formula C21H17N5O2 and a molecular weight of 371.40 g/mol. Its IUPAC name is ethyl 3-amino-5-cyano-1-phenyl-6-pyrrol-1-ylpyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound NameEthyl 3-amino-5-cyano-1-phenyl-6-pyrrol-1-ylpyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID139236377
Molecular FormulaC21H17N5O2
Molecular Weight371.40 g/mol
Exact Mass371.14
IUPAC Nameethyl 3-amino-5-cyano-1-phenyl-6-pyrrol-1-ylpyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1c(N)c2cc(C#N)c(-n3cccc3)nc2n1-c1ccccc1
InChIInChI=1S/C21H17N5O2/c1-2-28-21(27)18-17(23)16-12-14(13-22)19(25-10-6-7-11-25)24-20(16)26(18)15-8-4-3-5-9-15/h3-12H,2,23H2,1H3
InChIKeyJUCSQRIOXPYKEI-UHFFFAOYSA-N
XLogP3.45
TPSA98.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of Ethyl 3-amino-5-cyano-1-phenyl-6-pyrrol-1-ylpyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of Ethyl 3-amino-5-cyano-1-phenyl-6-pyrrol-1-ylpyrrolo[2,3-b]pyridine-2-carboxylate (CID 139236377) is ethyl 3-amino-5-cyano-1-phenyl-6-pyrrol-1-ylpyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for Ethyl 3-amino-5-cyano-1-phenyl-6-pyrrol-1-ylpyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for Ethyl 3-amino-5-cyano-1-phenyl-6-pyrrol-1-ylpyrrolo[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1c(N)c2cc(C#N)c(-n3cccc3)nc2n1-c1ccccc1.
What is the InChIKey of Ethyl 3-amino-5-cyano-1-phenyl-6-pyrrol-1-ylpyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is JUCSQRIOXPYKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2/c1-2-28-21(27)18-17(23)16-12-14(13-22)19(25-10-6-7-11-25)24-20(16)26(18)15-8-4-3-5-9-15/h3-12H,2,23H2,1H3.
What are the key properties of Ethyl 3-amino-5-cyano-1-phenyl-6-pyrrol-1-ylpyrrolo[2,3-b]pyridine-2-carboxylate?
Ethyl 3-amino-5-cyano-1-phenyl-6-pyrrol-1-ylpyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 371.40 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 3-amino-5-cyano-1-phenyl-6-pyrrol-1-ylpyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 139236377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).