2-cyano-3-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)-N-propan-2-ylprop-2-enamide

C23H23N3O — CID 2890948

IUPAC2-cyano-3-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)-N-propan-2-ylprop-2-enamide
SMILESCc1cc(C=C(C#N)C(=O)NC(C)C)c(C)n1-c1ccc2ccccc2c1
InChIInChI=1S/C23H23N3O/c1-15(2)25-23(27)21(14-24)12-20-11-16(3)26(17(20)4)22-10-9-18-7-5-6-8-19(18)13-22/h5-13,15H,1-4H3,(H,25,27)
InChIKeyLIASBZRMDHLFKB-UHFFFAOYSA-N
MW357.46 g/mol
LogP4.68
Rot. Bonds4

About 2-cyano-3-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)-N-propan-2-ylprop-2-enamide

2-cyano-3-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)-N-propan-2-ylprop-2-enamide (PubChem CID 2890948) has the molecular formula C23H23N3O and a molecular weight of 357.46 g/mol. Its IUPAC name is 2-cyano-3-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)-N-propan-2-ylprop-2-enamide
PubChem CID2890948
Molecular FormulaC23H23N3O
Molecular Weight357.46 g/mol
Exact Mass357.18
IUPAC Name2-cyano-3-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)-N-propan-2-ylprop-2-enamide
SMILESCc1cc(C=C(C#N)C(=O)NC(C)C)c(C)n1-c1ccc2ccccc2c1
InChIInChI=1S/C23H23N3O/c1-15(2)25-23(27)21(14-24)12-20-11-16(3)26(17(20)4)22-10-9-18-7-5-6-8-19(18)13-22/h5-13,15H,1-4H3,(H,25,27)
InChIKeyLIASBZRMDHLFKB-UHFFFAOYSA-N
XLogP4.68
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-propan-2-ylprop-2-enamide
CID 6062438
(E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 26476521
2-cyano-3-[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-N-naphthalen-2-ylprop-2-enamide
CID 4683629
methyl 4-[3-[2-cyano-3-(naphthalen-2-ylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 2875937
2-cyano-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide
CID 5144116
(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-methylprop-2-enamide
CID 820586
N'-[(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]benzohydrazide
CID 55341721
2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 3302202
[1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 46811202
(Z)-2-cyano-3-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126246449
2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-naphthalen-2-ylprop-2-enamide
CID 3708250
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 40974025

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)-N-propan-2-ylprop-2-enamide?
The IUPAC name of 2-cyano-3-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)-N-propan-2-ylprop-2-enamide (CID 2890948) is 2-cyano-3-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for 2-cyano-3-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)-N-propan-2-ylprop-2-enamide?
The canonical SMILES for 2-cyano-3-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)-N-propan-2-ylprop-2-enamide is Cc1cc(C=C(C#N)C(=O)NC(C)C)c(C)n1-c1ccc2ccccc2c1.
What is the InChIKey of 2-cyano-3-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)-N-propan-2-ylprop-2-enamide?
The InChIKey is LIASBZRMDHLFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O/c1-15(2)25-23(27)21(14-24)12-20-11-16(3)26(17(20)4)22-10-9-18-7-5-6-8-19(18)13-22/h5-13,15H,1-4H3,(H,25,27).
What are the key properties of 2-cyano-3-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)-N-propan-2-ylprop-2-enamide?
2-cyano-3-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)-N-propan-2-ylprop-2-enamide has a molecular weight of 357.46 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 2890948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).