(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide

C24H29N5O — CID 86950846

IUPAC(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide
SMILESCc1cc(/C=C(/C#N)C(=O)NCCc2nc3ccccc3n2C)c(C)n1CC(C)C
InChIInChI=1S/C24H29N5O/c1-16(2)15-29-17(3)12-19(18(29)4)13-20(14-25)24(30)26-11-10-23-27-21-8-6-7-9-22(21)28(23)5/h6-9,12-13,16H,10-11,15H2,1-5H3,(H,26,30)/b20-13-
InChIKeyQXFHWWPXTMEANL-MOSHPQCFSA-N
MW403.53 g/mol
LogP3.91
Rot. Bonds7

About (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide

(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide (PubChem CID 86950846) has the molecular formula C24H29N5O and a molecular weight of 403.53 g/mol. Its IUPAC name is (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide
PubChem CID86950846
Molecular FormulaC24H29N5O
Molecular Weight403.53 g/mol
Exact Mass403.24
IUPAC Name(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide
SMILESCc1cc(/C=C(/C#N)C(=O)NCCc2nc3ccccc3n2C)c(C)n1CC(C)C
InChIInChI=1S/C24H29N5O/c1-16(2)15-29-17(3)12-19(18(29)4)13-20(14-25)24(30)26-11-10-23-27-21-8-6-7-9-22(21)28(23)5/h6-9,12-13,16H,10-11,15H2,1-5H3,(H,26,30)/b20-13-
InChIKeyQXFHWWPXTMEANL-MOSHPQCFSA-N
XLogP3.91
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide
CID 46804372
(E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide
CID 98819277
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[2-(2-fluorophenyl)ethyl]prop-2-enamide
CID 33195892
(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide
CID 55581212
phenacyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7543171
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7915265
(E)-N-(2-chloro-4-fluorophenyl)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enamide
CID 134059488
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7629376
(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 55360768
(2-amino-2-oxo-1-phenylethyl) (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 16600736
N-(1H-benzimidazol-2-yl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 76857430
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7538825

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide (CID 86950846) is (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide is Cc1cc(/C=C(/C#N)C(=O)NCCc2nc3ccccc3n2C)c(C)n1CC(C)C.
What is the InChIKey of (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide?
The InChIKey is QXFHWWPXTMEANL-MOSHPQCFSA-N. The full InChI is InChI=1S/C24H29N5O/c1-16(2)15-29-17(3)12-19(18(29)4)13-20(14-25)24(30)26-11-10-23-27-21-8-6-7-9-22(21)28(23)5/h6-9,12-13,16H,10-11,15H2,1-5H3,(H,26,30)/b20-13-.
What are the key properties of (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide?
(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide has a molecular weight of 403.53 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 86950846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).