2-[3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetonitrile

C22H18N4O2 — CID 126240677

IUPAC2-[3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetonitrile
SMILESCc1ccc(CN2C(=O)N/C(=C/c3cn(CC#N)c4ccccc34)C2=O)cc1
InChIInChI=1S/C22H18N4O2/c1-15-6-8-16(9-7-15)13-26-21(27)19(24-22(26)28)12-17-14-25(11-10-23)20-5-3-2-4-18(17)20/h2-9,12,14H,11,13H2,1H3,(H,24,28)/b19-12+
InChIKeyKXPQISKYZAERKX-XDHOZWIPSA-N
MW370.41 g/mol
LogP3.57
Rot. Bonds4

About 2-[3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetonitrile

2-[3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetonitrile (PubChem CID 126240677) has the molecular formula C22H18N4O2 and a molecular weight of 370.41 g/mol. Its IUPAC name is 2-[3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetonitrile
PubChem CID126240677
Molecular FormulaC22H18N4O2
Molecular Weight370.41 g/mol
Exact Mass370.14
IUPAC Name2-[3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetonitrile
SMILESCc1ccc(CN2C(=O)N/C(=C/c3cn(CC#N)c4ccccc34)C2=O)cc1
InChIInChI=1S/C22H18N4O2/c1-15-6-8-16(9-7-15)13-26-21(27)19(24-22(26)28)12-17-14-25(11-10-23)20-5-3-2-4-18(17)20/h2-9,12,14H,11,13H2,1H3,(H,24,28)/b19-12+
InChIKeyKXPQISKYZAERKX-XDHOZWIPSA-N
XLogP3.57
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5E)-3-[(4-methylphenyl)methyl]-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione
CID 126235278
(5E)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126237508
(5E)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126251094
3-[(4-fluorophenyl)methyl]-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione
CID 1322775
(5E)-5-[(1-ethylindol-3-yl)methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 5429451
2-[4-[[1-(cyanomethyl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 73372484
5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 3906017
2-[(4E)-4-[[1-(cyanomethyl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126244969
(5E)-3-benzyl-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]imidazolidine-2,4-dione
CID 126244564
2-[4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 3389847
2-[(4E)-4-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 6519870
(5Z)-3-[(2-fluorophenyl)methyl]-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione
CID 6267756

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetonitrile?
The IUPAC name of 2-[3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetonitrile (CID 126240677) is 2-[3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetonitrile?
The canonical SMILES for 2-[3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetonitrile is Cc1ccc(CN2C(=O)N/C(=C/c3cn(CC#N)c4ccccc34)C2=O)cc1.
What is the InChIKey of 2-[3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetonitrile?
The InChIKey is KXPQISKYZAERKX-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H18N4O2/c1-15-6-8-16(9-7-15)13-26-21(27)19(24-22(26)28)12-17-14-25(11-10-23)20-5-3-2-4-18(17)20/h2-9,12,14H,11,13H2,1H3,(H,24,28)/b19-12+.
What are the key properties of 2-[3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetonitrile?
2-[3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetonitrile has a molecular weight of 370.41 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetonitrile is sourced from PubChem (CID 126240677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).