(Z)-2-(1H-benzimidazol-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-phenylprop-2-en-1-one

C28H23N3O — CID 92911953

IUPAC(Z)-2-(1H-benzimidazol-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-phenylprop-2-en-1-one
SMILESCc1cc(/C=C(\C(=O)c2ccccc2)c2nc3ccccc3[nH]2)c(C)n1-c1ccccc1
InChIInChI=1S/C28H23N3O/c1-19-17-22(20(2)31(19)23-13-7-4-8-14-23)18-24(27(32)21-11-5-3-6-12-21)28-29-25-15-9-10-16-26(25)30-28/h3-18H,1-2H3,(H,29,30)/b24-18+
InChIKeyYPJGDXKXKPZGCS-HKOYGPOVSA-N
MW417.51 g/mol
LogP6.39
Rot. Bonds5

About (Z)-2-(1H-benzimidazol-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-phenylprop-2-en-1-one

(Z)-2-(1H-benzimidazol-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-phenylprop-2-en-1-one (PubChem CID 92911953) has the molecular formula C28H23N3O and a molecular weight of 417.51 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-(1H-benzimidazol-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-phenylprop-2-en-1-one
PubChem CID92911953
Molecular FormulaC28H23N3O
Molecular Weight417.51 g/mol
Exact Mass417.18
IUPAC Name(Z)-2-(1H-benzimidazol-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-phenylprop-2-en-1-one
SMILESCc1cc(/C=C(\C(=O)c2ccccc2)c2nc3ccccc3[nH]2)c(C)n1-c1ccccc1
InChIInChI=1S/C28H23N3O/c1-19-17-22(20(2)31(19)23-13-7-4-8-14-23)18-24(27(32)21-11-5-3-6-12-21)28-29-25-15-9-10-16-26(25)30-28/h3-18H,1-2H3,(H,29,30)/b24-18+
InChIKeyYPJGDXKXKPZGCS-HKOYGPOVSA-N
XLogP6.39
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-phenylprop-2-en-1-one
CID 3510325
methyl 4-[2-(1H-benzimidazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoate
CID 4177278
2-(1H-benzimidazol-2-yl)-3-(furan-2-yl)-1-phenylprop-2-en-1-one
CID 2861223
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide
CID 6899123
(Z)-2-(1H-benzimidazol-2-yl)-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 124650445
(E)-2-(1H-benzimidazol-2-yl)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile
CID 6147066
(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride
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(E)-2-(1H-benzimidazol-2-yl)-3-naphthalen-1-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 39885613
2-[3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 7317266
4-[(E)-2-(1H-benzimidazol-2-yl)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]benzonitrile
CID 94364266
2-(1H-benzimidazol-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4853013
(E)-2-(1H-benzimidazol-2-yl)-1-(3-ethoxy-4-methoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one
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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-phenylprop-2-en-1-one?
The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-phenylprop-2-en-1-one (CID 92911953) is (Z)-2-(1H-benzimidazol-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-phenylprop-2-en-1-one?
The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-phenylprop-2-en-1-one is Cc1cc(/C=C(\C(=O)c2ccccc2)c2nc3ccccc3[nH]2)c(C)n1-c1ccccc1.
What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-phenylprop-2-en-1-one?
The InChIKey is YPJGDXKXKPZGCS-HKOYGPOVSA-N. The full InChI is InChI=1S/C28H23N3O/c1-19-17-22(20(2)31(19)23-13-7-4-8-14-23)18-24(27(32)21-11-5-3-6-12-21)28-29-25-15-9-10-16-26(25)30-28/h3-18H,1-2H3,(H,29,30)/b24-18+.
What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-phenylprop-2-en-1-one?
(Z)-2-(1H-benzimidazol-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-phenylprop-2-en-1-one has a molecular weight of 417.51 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1H-benzimidazol-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 92911953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).