2-cyano-N-naphthalen-1-yl-3-oxo-3-(1-prop-2-enylpyrrol-2-yl)propanamide

C21H17N3O2 — CID 154754478

IUPAC2-cyano-N-naphthalen-1-yl-3-oxo-3-(1-prop-2-enylpyrrol-2-yl)propanamide
SMILESC=CCn1cccc1C(=O)C(C#N)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C21H17N3O2/c1-2-12-24-13-6-11-19(24)20(25)17(14-22)21(26)23-18-10-5-8-15-7-3-4-9-16(15)18/h2-11,13,17H,1,12H2,(H,23,26)
InChIKeyKQWVEMZORJJOKU-UHFFFAOYSA-N
MW343.39 g/mol
LogP3.79
Rot. Bonds6

About 2-cyano-N-naphthalen-1-yl-3-oxo-3-(1-prop-2-enylpyrrol-2-yl)propanamide

2-cyano-N-naphthalen-1-yl-3-oxo-3-(1-prop-2-enylpyrrol-2-yl)propanamide (PubChem CID 154754478) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 2-cyano-N-naphthalen-1-yl-3-oxo-3-(1-prop-2-enylpyrrol-2-yl)propanamide.

Molecular Properties

Compound Name2-cyano-N-naphthalen-1-yl-3-oxo-3-(1-prop-2-enylpyrrol-2-yl)propanamide
PubChem CID154754478
Molecular FormulaC21H17N3O2
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Name2-cyano-N-naphthalen-1-yl-3-oxo-3-(1-prop-2-enylpyrrol-2-yl)propanamide
SMILESC=CCn1cccc1C(=O)C(C#N)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C21H17N3O2/c1-2-12-24-13-6-11-19(24)20(25)17(14-22)21(26)23-18-10-5-8-15-7-3-4-9-16(15)18/h2-11,13,17H,1,12H2,(H,23,26)
InChIKeyKQWVEMZORJJOKU-UHFFFAOYSA-N
XLogP3.79
TPSA74.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-naphthalen-1-yl-3-oxo-3-(1-prop-2-enylpyrrol-2-yl)propanamide?
The IUPAC name of 2-cyano-N-naphthalen-1-yl-3-oxo-3-(1-prop-2-enylpyrrol-2-yl)propanamide (CID 154754478) is 2-cyano-N-naphthalen-1-yl-3-oxo-3-(1-prop-2-enylpyrrol-2-yl)propanamide.
What is the SMILES notation for 2-cyano-N-naphthalen-1-yl-3-oxo-3-(1-prop-2-enylpyrrol-2-yl)propanamide?
The canonical SMILES for 2-cyano-N-naphthalen-1-yl-3-oxo-3-(1-prop-2-enylpyrrol-2-yl)propanamide is C=CCn1cccc1C(=O)C(C#N)C(=O)Nc1cccc2ccccc12.
What is the InChIKey of 2-cyano-N-naphthalen-1-yl-3-oxo-3-(1-prop-2-enylpyrrol-2-yl)propanamide?
The InChIKey is KQWVEMZORJJOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2/c1-2-12-24-13-6-11-19(24)20(25)17(14-22)21(26)23-18-10-5-8-15-7-3-4-9-16(15)18/h2-11,13,17H,1,12H2,(H,23,26).
What are the key properties of 2-cyano-N-naphthalen-1-yl-3-oxo-3-(1-prop-2-enylpyrrol-2-yl)propanamide?
2-cyano-N-naphthalen-1-yl-3-oxo-3-(1-prop-2-enylpyrrol-2-yl)propanamide has a molecular weight of 343.39 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-naphthalen-1-yl-3-oxo-3-(1-prop-2-enylpyrrol-2-yl)propanamide is sourced from PubChem (CID 154754478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).