2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide

C25H21N3O2 — CID 3954868

IUPAC2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide
SMILESCc1cc(C=C(C#N)C(=O)NCc2ccco2)c(C)n1-c1cccc2ccccc12
InChIInChI=1S/C25H21N3O2/c1-17-13-20(14-21(15-26)25(29)27-16-22-9-6-12-30-22)18(2)28(17)24-11-5-8-19-7-3-4-10-23(19)24/h3-14H,16H2,1-2H3,(H,27,29)
InChIKeyLMHWFKBVQMJLIB-UHFFFAOYSA-N
MW395.46 g/mol
LogP5.06
Rot. Bonds5

About 2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide

2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide (PubChem CID 3954868) has the molecular formula C25H21N3O2 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide
PubChem CID3954868
Molecular FormulaC25H21N3O2
Molecular Weight395.46 g/mol
Exact Mass395.16
IUPAC Name2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide
SMILESCc1cc(C=C(C#N)C(=O)NCc2ccco2)c(C)n1-c1cccc2ccccc12
InChIInChI=1S/C25H21N3O2/c1-17-13-20(14-21(15-26)25(29)27-16-22-9-6-12-30-22)18(2)28(17)24-11-5-8-19-7-3-4-10-23(19)24/h3-14H,16H2,1-2H3,(H,27,29)
InChIKeyLMHWFKBVQMJLIB-UHFFFAOYSA-N
XLogP5.06
TPSA70.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(furan-2-ylmethyl)prop-2-enamide
CID 4809586
2-cyano-N-(furan-2-ylmethyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide
CID 3138086
methyl 3-[3-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1141726
methyl 3-[3-[2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 3143922
2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)prop-2-enoic acid
CID 3587586
(E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)prop-2-enoate
CID 2106679
(E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-N-(4-fluorophenyl)prop-2-enamide
CID 1351804
(E)-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 2080601
propan-2-yl (Z)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)prop-2-enoate
CID 2439637
(E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 1405179
2-[3-[(Z)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 6113552
2-[3-[2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3761024

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide (CID 3954868) is 2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide is Cc1cc(C=C(C#N)C(=O)NCc2ccco2)c(C)n1-c1cccc2ccccc12.
What is the InChIKey of 2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide?
The InChIKey is LMHWFKBVQMJLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2/c1-17-13-20(14-21(15-26)25(29)27-16-22-9-6-12-30-22)18(2)28(17)24-11-5-8-19-7-3-4-10-23(19)24/h3-14H,16H2,1-2H3,(H,27,29).
What are the key properties of 2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide?
2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide has a molecular weight of 395.46 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 3954868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).