(E)-2-(1H-benzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile

C25H16Cl2N4 — CID 5334245

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile
SMILESN#C/C(=C\c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12)c1nc2ccccc2[nH]1
InChIInChI=1S/C25H16Cl2N4/c26-19-10-9-16(21(27)12-19)14-31-15-18(20-5-1-4-8-24(20)31)11-17(13-28)25-29-22-6-2-3-7-23(22)30-25/h1-12,15H,14H2,(H,29,30)/b17-11+
InChIKeyYOBXATDJVYQWQL-GZTJUZNOSA-N
MW443.34 g/mol
LogP6.94
Rot. Bonds4

About (E)-2-(1H-benzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile

(E)-2-(1H-benzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile (PubChem CID 5334245) has the molecular formula C25H16Cl2N4 and a molecular weight of 443.34 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile
PubChem CID5334245
Molecular FormulaC25H16Cl2N4
Molecular Weight443.34 g/mol
Exact Mass442.08
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile
SMILESN#C/C(=C\c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12)c1nc2ccccc2[nH]1
InChIInChI=1S/C25H16Cl2N4/c26-19-10-9-16(21(27)12-19)14-31-15-18(20-5-1-4-8-24(20)31)11-17(13-28)25-29-22-6-2-3-7-23(22)30-25/h1-12,15H,14H2,(H,29,30)/b17-11+
InChIKeyYOBXATDJVYQWQL-GZTJUZNOSA-N
XLogP6.94
TPSA57.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.34
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile (CID 5334245) is (E)-2-(1H-benzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile is N#C/C(=C\c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12)c1nc2ccccc2[nH]1.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile?
The InChIKey is YOBXATDJVYQWQL-GZTJUZNOSA-N. The full InChI is InChI=1S/C25H16Cl2N4/c26-19-10-9-16(21(27)12-19)14-31-15-18(20-5-1-4-8-24(20)31)11-17(13-28)25-29-22-6-2-3-7-23(22)30-25/h1-12,15H,14H2,(H,29,30)/b17-11+.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile?
(E)-2-(1H-benzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile has a molecular weight of 443.34 g/mol, XLogP of 6.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-benzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 5334245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).