(E)-2-cyano-3-[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]-N-cyclopentylprop-2-enamide

C27H33N3O — CID 21234204

IUPAC(E)-2-cyano-3-[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]-N-cyclopentylprop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)NC2CCCC2)c(C)n1-c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C27H33N3O/c1-19-16-23(17-24(18-28)27(31)29-25-10-6-7-11-25)20(2)30(19)26-14-12-22(13-15-26)21-8-4-3-5-9-21/h12-17,21,25H,3-11H2,1-2H3,(H,29,31)/b24-17+
InChIKeyDXEXALSGXAOGSP-JJIBRWJFSA-N
MW415.58 g/mol
LogP6.11
Rot. Bonds5

About (E)-2-cyano-3-[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]-N-cyclopentylprop-2-enamide

(E)-2-cyano-3-[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]-N-cyclopentylprop-2-enamide (PubChem CID 21234204) has the molecular formula C27H33N3O and a molecular weight of 415.58 g/mol. Its IUPAC name is (E)-2-cyano-3-[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]-N-cyclopentylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]-N-cyclopentylprop-2-enamide
PubChem CID21234204
Molecular FormulaC27H33N3O
Molecular Weight415.58 g/mol
Exact Mass415.26
IUPAC Name(E)-2-cyano-3-[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]-N-cyclopentylprop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)NC2CCCC2)c(C)n1-c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C27H33N3O/c1-19-16-23(17-24(18-28)27(31)29-25-10-6-7-11-25)20(2)30(19)26-14-12-22(13-15-26)21-8-4-3-5-9-21/h12-17,21,25H,3-11H2,1-2H3,(H,29,31)/b24-17+
InChIKeyDXEXALSGXAOGSP-JJIBRWJFSA-N
XLogP6.11
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 56.11
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

2-cyano-N-cyclohexyl-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 3432072
3-[1-(4-chloro-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cycloheptylprop-2-enamide
CID 75312618
(Z)-2-cyano-N-cyclopentyl-3-(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)prop-2-enamide
CID 126199886
(Z)-2-cyano-N-cyclohexyl-3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)prop-2-enamide
CID 126242063
(Z)-2-cyano-N-cyclopentyl-3-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 126197465
(Z)-3-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126196589
3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cyclopropylprop-2-enamide
CID 84948505
methyl 3-[3-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate
CID 126198901
(E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-cyclooctylprop-2-enamide
CID 46547542
(Z)-2-cyano-N-cyclopentyl-3-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 126202421
methyl 2-[3-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98088979
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-propan-2-ylprop-2-enamide
CID 6062438

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]-N-cyclopentylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]-N-cyclopentylprop-2-enamide (CID 21234204) is (E)-2-cyano-3-[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]-N-cyclopentylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]-N-cyclopentylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]-N-cyclopentylprop-2-enamide is Cc1cc(/C=C(\C#N)C(=O)NC2CCCC2)c(C)n1-c1ccc(C2CCCCC2)cc1.
What is the InChIKey of (E)-2-cyano-3-[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]-N-cyclopentylprop-2-enamide?
The InChIKey is DXEXALSGXAOGSP-JJIBRWJFSA-N. The full InChI is InChI=1S/C27H33N3O/c1-19-16-23(17-24(18-28)27(31)29-25-10-6-7-11-25)20(2)30(19)26-14-12-22(13-15-26)21-8-4-3-5-9-21/h12-17,21,25H,3-11H2,1-2H3,(H,29,31)/b24-17+.
What are the key properties of (E)-2-cyano-3-[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]-N-cyclopentylprop-2-enamide?
(E)-2-cyano-3-[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]-N-cyclopentylprop-2-enamide has a molecular weight of 415.58 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]-N-cyclopentylprop-2-enamide is sourced from PubChem (CID 21234204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).