4-cyano-N-(2-hydroxy-2,3-dimethylpentyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide

C18H23N3O3 — CID 111477897

IUPAC4-cyano-N-(2-hydroxy-2,3-dimethylpentyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
SMILESCCC(C)C(C)(O)CNC(=O)c1c(C)oc(-n2cccc2)c1C#N
InChIInChI=1S/C18H23N3O3/c1-5-12(2)18(4,23)11-20-16(22)15-13(3)24-17(14(15)10-19)21-8-6-7-9-21/h6-9,12,23H,5,11H2,1-4H3,(H,20,22)
InChIKeyKZGRVXXAKZIJQS-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.78
Rot. Bonds6

About 4-cyano-N-(2-hydroxy-2,3-dimethylpentyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide

4-cyano-N-(2-hydroxy-2,3-dimethylpentyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide (PubChem CID 111477897) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-cyano-N-(2-hydroxy-2,3-dimethylpentyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide.

Molecular Properties

Compound Name4-cyano-N-(2-hydroxy-2,3-dimethylpentyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
PubChem CID111477897
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name4-cyano-N-(2-hydroxy-2,3-dimethylpentyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
SMILESCCC(C)C(C)(O)CNC(=O)c1c(C)oc(-n2cccc2)c1C#N
InChIInChI=1S/C18H23N3O3/c1-5-12(2)18(4,23)11-20-16(22)15-13(3)24-17(14(15)10-19)21-8-6-7-9-21/h6-9,12,23H,5,11H2,1-4H3,(H,20,22)
InChIKeyKZGRVXXAKZIJQS-UHFFFAOYSA-N
XLogP2.78
TPSA91.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_F(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(2-hydroxy-2,3-dimethylpentyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
The IUPAC name of 4-cyano-N-(2-hydroxy-2,3-dimethylpentyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide (CID 111477897) is 4-cyano-N-(2-hydroxy-2,3-dimethylpentyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide.
What is the SMILES notation for 4-cyano-N-(2-hydroxy-2,3-dimethylpentyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
The canonical SMILES for 4-cyano-N-(2-hydroxy-2,3-dimethylpentyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide is CCC(C)C(C)(O)CNC(=O)c1c(C)oc(-n2cccc2)c1C#N.
What is the InChIKey of 4-cyano-N-(2-hydroxy-2,3-dimethylpentyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
The InChIKey is KZGRVXXAKZIJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-5-12(2)18(4,23)11-20-16(22)15-13(3)24-17(14(15)10-19)21-8-6-7-9-21/h6-9,12,23H,5,11H2,1-4H3,(H,20,22).
What are the key properties of 4-cyano-N-(2-hydroxy-2,3-dimethylpentyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
4-cyano-N-(2-hydroxy-2,3-dimethylpentyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide has a molecular weight of 329.40 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(2-hydroxy-2,3-dimethylpentyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide is sourced from PubChem (CID 111477897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).