(E)-3-(5-bromo-1H-indol-3-yl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile

C20H15BrN4 — CID 135678653

IUPAC(E)-3-(5-bromo-1H-indol-3-yl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCc1cc2nc(/C(C#N)=C/c3c[nH]c4ccc(Br)cc34)[nH]c2cc1C
InChIInChI=1S/C20H15BrN4/c1-11-5-18-19(6-12(11)2)25-20(24-18)13(9-22)7-14-10-23-17-4-3-15(21)8-16(14)17/h3-8,10,23H,1-2H3,(H,24,25)/b13-7+
InChIKeySDSVZBGVCNKBBD-NTUHNPAUSA-N
MW391.27 g/mol
LogP5.49
Rot. Bonds2

About (E)-3-(5-bromo-1H-indol-3-yl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile

(E)-3-(5-bromo-1H-indol-3-yl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 135678653) has the molecular formula C20H15BrN4 and a molecular weight of 391.27 g/mol. Its IUPAC name is (E)-3-(5-bromo-1H-indol-3-yl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(5-bromo-1H-indol-3-yl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
PubChem CID135678653
Molecular FormulaC20H15BrN4
Molecular Weight391.27 g/mol
Exact Mass390.05
IUPAC Name(E)-3-(5-bromo-1H-indol-3-yl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCc1cc2nc(/C(C#N)=C/c3c[nH]c4ccc(Br)cc34)[nH]c2cc1C
InChIInChI=1S/C20H15BrN4/c1-11-5-18-19(6-12(11)2)25-20(24-18)13(9-22)7-14-10-23-17-4-3-15(21)8-16(14)17/h3-8,10,23H,1-2H3,(H,24,25)/b13-7+
InChIKeySDSVZBGVCNKBBD-NTUHNPAUSA-N
XLogP5.49
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.27
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-(5-bromo-1H-indol-3-yl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-(5-bromo-2,3-dimethoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110531734
(E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-fluorophenyl)prop-2-enenitrile
CID 83476110
3-(3-bromo-4-fluorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 2983553
3-(4-bromophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 2850614
(E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 83475997
(Z)-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126192558
(Z)-3-(2,3-dichlorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110536384
(Z)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 110534904
(Z)-3-(2,6-dichlorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110536388
(Z)-3-(3-chlorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 92955754
3-(4-bromo-3-nitrophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 3961258
(E)-3-(5-bromo-1H-indol-3-yl)-2-cyanoprop-2-enoic acid
CID 163897321

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-1H-indol-3-yl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(5-bromo-1H-indol-3-yl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 135678653) is (E)-3-(5-bromo-1H-indol-3-yl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(5-bromo-1H-indol-3-yl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(5-bromo-1H-indol-3-yl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile is Cc1cc2nc(/C(C#N)=C/c3c[nH]c4ccc(Br)cc34)[nH]c2cc1C.
What is the InChIKey of (E)-3-(5-bromo-1H-indol-3-yl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is SDSVZBGVCNKBBD-NTUHNPAUSA-N. The full InChI is InChI=1S/C20H15BrN4/c1-11-5-18-19(6-12(11)2)25-20(24-18)13(9-22)7-14-10-23-17-4-3-15(21)8-16(14)17/h3-8,10,23H,1-2H3,(H,24,25)/b13-7+.
What are the key properties of (E)-3-(5-bromo-1H-indol-3-yl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
(E)-3-(5-bromo-1H-indol-3-yl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 391.27 g/mol, XLogP of 5.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-1H-indol-3-yl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 135678653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).