(E)-N-[1-(1-benzofuran-2-yl)ethyl]-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide

C23H23N3O2 — CID 43052622

IUPAC(E)-N-[1-(1-benzofuran-2-yl)ethyl]-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)NC(C)c2cc3ccccc3o2)c(C)n1C1CC1
InChIInChI=1S/C23H23N3O2/c1-14-10-18(16(3)26(14)20-8-9-20)11-19(13-24)23(27)25-15(2)22-12-17-6-4-5-7-21(17)28-22/h4-7,10-12,15,20H,8-9H2,1-3H3,(H,25,27)/b19-11+
InChIKeyVHSULTUCPDHXAM-YBFXNURJSA-N
MW373.46 g/mol
LogP4.97
Rot. Bonds5

About (E)-N-[1-(1-benzofuran-2-yl)ethyl]-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide

(E)-N-[1-(1-benzofuran-2-yl)ethyl]-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide (PubChem CID 43052622) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is (E)-N-[1-(1-benzofuran-2-yl)ethyl]-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(1-benzofuran-2-yl)ethyl]-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide
PubChem CID43052622
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name(E)-N-[1-(1-benzofuran-2-yl)ethyl]-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)NC(C)c2cc3ccccc3o2)c(C)n1C1CC1
InChIInChI=1S/C23H23N3O2/c1-14-10-18(16(3)26(14)20-8-9-20)11-19(13-24)23(27)25-15(2)22-12-17-6-4-5-7-21(17)28-22/h4-7,10-12,15,20H,8-9H2,1-3H3,(H,25,27)/b19-11+
InChIKeyVHSULTUCPDHXAM-YBFXNURJSA-N
XLogP4.97
TPSA70.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[1-(1-benzofuran-2-yl)ethyl]-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide with MolForge

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Related Compounds

2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 2874463
(Z)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid
CID 2512427
(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(3-phenylprop-2-ynyl)prop-2-enamide
CID 24675883
(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 24672047
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712735
(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(2,6-dimethylphenyl)prop-2-enamide
CID 29098179
(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 24671970
(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 24675873
2-cyano-3-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)-N-propan-2-ylprop-2-enamide
CID 2890948
(Z)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 2188180
(E)-2-(4-benzylpiperazine-1-carbonyl)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile
CID 24632316
(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(2-methylsulfanylethyl)prop-2-enamide
CID 86975352

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(1-benzofuran-2-yl)ethyl]-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-[1-(1-benzofuran-2-yl)ethyl]-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide (CID 43052622) is (E)-N-[1-(1-benzofuran-2-yl)ethyl]-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-(1-benzofuran-2-yl)ethyl]-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-(1-benzofuran-2-yl)ethyl]-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide is Cc1cc(/C=C(\C#N)C(=O)NC(C)c2cc3ccccc3o2)c(C)n1C1CC1.
What is the InChIKey of (E)-N-[1-(1-benzofuran-2-yl)ethyl]-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide?
The InChIKey is VHSULTUCPDHXAM-YBFXNURJSA-N. The full InChI is InChI=1S/C23H23N3O2/c1-14-10-18(16(3)26(14)20-8-9-20)11-19(13-24)23(27)25-15(2)22-12-17-6-4-5-7-21(17)28-22/h4-7,10-12,15,20H,8-9H2,1-3H3,(H,25,27)/b19-11+.
What are the key properties of (E)-N-[1-(1-benzofuran-2-yl)ethyl]-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide?
(E)-N-[1-(1-benzofuran-2-yl)ethyl]-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide has a molecular weight of 373.46 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(1-benzofuran-2-yl)ethyl]-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide is sourced from PubChem (CID 43052622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).