ethyl 2-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]-5-methyl-1H-pyrrole-3-carboxylate

About ethyl 2-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]-5-methyl-1H-pyrrole-3-carboxylate

ethyl 2-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]-5-methyl-1H-pyrrole-3-carboxylate (PubChem CID 166058647) has the molecular formula C24H24N6O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is ethyl 2-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]-5-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name	ethyl 2-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]-5-methyl-1H-pyrrole-3-carboxylate
PubChem CID	166058647
Molecular Formula	C24H24N6O3
Molecular Weight	444.50 g/mol
Exact Mass	444.19
IUPAC Name	ethyl 2-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]-5-methyl-1H-pyrrole-3-carboxylate
SMILES	CCOC(=O)c1cc(C)[nH]c1-n1c(C)cc(/C=C(\C#N)c2nc3cc(OC)ncc3[nH]2)c1C
InChI	InChI=1S/C24H24N6O3/c1-6-33-24(31)18-7-13(2)27-23(18)30-14(3)8-16(15(30)4)9-17(11-25)22-28-19-10-21(32-5)26-12-20(19)29-22/h7-10,12,27H,6H2,1-5H3,(H,28,29)/b17-9+
InChIKey	SPRHIPTZJMTQDO-RQZCQDPDSA-N
XLogP	4.25
TPSA	121.61 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.50
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]-5-methyl-1H-pyrrole-3-carboxylate?

The IUPAC name of ethyl 2-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]-5-methyl-1H-pyrrole-3-carboxylate (CID 166058647) is ethyl 2-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]-5-methyl-1H-pyrrole-3-carboxylate.

What is the SMILES notation for ethyl 2-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]-5-methyl-1H-pyrrole-3-carboxylate?

The canonical SMILES for ethyl 2-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]-5-methyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1cc(C)[nH]c1-n1c(C)cc(/C=C(\C#N)c2nc3cc(OC)ncc3[nH]2)c1C.

What is the InChIKey of ethyl 2-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]-5-methyl-1H-pyrrole-3-carboxylate?

The InChIKey is SPRHIPTZJMTQDO-RQZCQDPDSA-N. The full InChI is InChI=1S/C24H24N6O3/c1-6-33-24(31)18-7-13(2)27-23(18)30-14(3)8-16(15(30)4)9-17(11-25)22-28-19-10-21(32-5)26-12-20(19)29-22/h7-10,12,27H,6H2,1-5H3,(H,28,29)/b17-9+.

What are the key properties of ethyl 2-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]-5-methyl-1H-pyrrole-3-carboxylate?

ethyl 2-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]-5-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 444.50 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]-5-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 166058647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).