3-[2-[5-bromo-1-(2,2-dimethylpropanoyl)indol-3-yl]-2-cyanoethenyl]-4-methoxybenzonitrile

C24H20BrN3O2 — CID 123697082

IUPAC3-[2-[5-bromo-1-(2,2-dimethylpropanoyl)indol-3-yl]-2-cyanoethenyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1C=C(C#N)c1cn(C(=O)C(C)(C)C)c2ccc(Br)cc12
InChIInChI=1S/C24H20BrN3O2/c1-24(2,3)23(29)28-14-20(19-11-18(25)6-7-21(19)28)17(13-27)10-16-9-15(12-26)5-8-22(16)30-4/h5-11,14H,1-4H3
InChIKeyDMUNBSATJIAANP-UHFFFAOYSA-N
MW462.35 g/mol
LogP6.03
Rot. Bonds3

About 3-[2-[5-bromo-1-(2,2-dimethylpropanoyl)indol-3-yl]-2-cyanoethenyl]-4-methoxybenzonitrile

3-[2-[5-bromo-1-(2,2-dimethylpropanoyl)indol-3-yl]-2-cyanoethenyl]-4-methoxybenzonitrile (PubChem CID 123697082) has the molecular formula C24H20BrN3O2 and a molecular weight of 462.35 g/mol. Its IUPAC name is 3-[2-[5-bromo-1-(2,2-dimethylpropanoyl)indol-3-yl]-2-cyanoethenyl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-[2-[5-bromo-1-(2,2-dimethylpropanoyl)indol-3-yl]-2-cyanoethenyl]-4-methoxybenzonitrile
PubChem CID123697082
Molecular FormulaC24H20BrN3O2
Molecular Weight462.35 g/mol
Exact Mass461.07
IUPAC Name3-[2-[5-bromo-1-(2,2-dimethylpropanoyl)indol-3-yl]-2-cyanoethenyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1C=C(C#N)c1cn(C(=O)C(C)(C)C)c2ccc(Br)cc12
InChIInChI=1S/C24H20BrN3O2/c1-24(2,3)23(29)28-14-20(19-11-18(25)6-7-21(19)28)17(13-27)10-16-9-15(12-26)5-8-22(16)30-4/h5-11,14H,1-4H3
InChIKeyDMUNBSATJIAANP-UHFFFAOYSA-N
XLogP6.03
TPSA78.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.35
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-[5-bromo-1-(2,2-dimethylpropanoyl)indol-3-yl]-2-cyanoethenyl]-4-methoxybenzonitrile with MolForge

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Related Compounds

tert-butyl 5-bromo-3-[1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indole-1-carboxylate
CID 123505341
3-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indole-1-carbonyl]oxypropyl-hydroxy-oxophosphanium
CID 170700857
(2R)-2-amino-2-benzyl-4-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indol-1-yl]-4-oxobutanoic acid;tert-butyl (2R)-5-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 90204686
[[2-[5-bromo-3-[(Z)-2-(5-cyano-2-methoxyphenyl)-1-isocyanoethenyl]indol-1-yl]-2-oxoethoxy]-hydroxyphosphoryl] hydrogen phosphate
CID 123295437
3-[(Z)-2-(5-bromo-1H-indol-3-yl)-2-cyanoethenyl]-4-hydroxybenzonitrile
CID 90203858
(E)-3-(5-bromo-2-methoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336401
2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethoxyphenyl]prop-2-enenitrile
CID 118471873
3-[(Z)-hydroxyiminomethyl]-4-methoxybenzonitrile
CID 87293148
3-(5-bromo-2-methoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135499037
2-[6-bromo-1-(2,2-dimethylpropanoyl)indol-3-yl]-2-oxoacetamide
CID 166911495
(E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enenitrile
CID 5291027
(Z)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enenitrile
CID 92971882

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-bromo-1-(2,2-dimethylpropanoyl)indol-3-yl]-2-cyanoethenyl]-4-methoxybenzonitrile?
The IUPAC name of 3-[2-[5-bromo-1-(2,2-dimethylpropanoyl)indol-3-yl]-2-cyanoethenyl]-4-methoxybenzonitrile (CID 123697082) is 3-[2-[5-bromo-1-(2,2-dimethylpropanoyl)indol-3-yl]-2-cyanoethenyl]-4-methoxybenzonitrile.
What is the SMILES notation for 3-[2-[5-bromo-1-(2,2-dimethylpropanoyl)indol-3-yl]-2-cyanoethenyl]-4-methoxybenzonitrile?
The canonical SMILES for 3-[2-[5-bromo-1-(2,2-dimethylpropanoyl)indol-3-yl]-2-cyanoethenyl]-4-methoxybenzonitrile is COc1ccc(C#N)cc1C=C(C#N)c1cn(C(=O)C(C)(C)C)c2ccc(Br)cc12.
What is the InChIKey of 3-[2-[5-bromo-1-(2,2-dimethylpropanoyl)indol-3-yl]-2-cyanoethenyl]-4-methoxybenzonitrile?
The InChIKey is DMUNBSATJIAANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3O2/c1-24(2,3)23(29)28-14-20(19-11-18(25)6-7-21(19)28)17(13-27)10-16-9-15(12-26)5-8-22(16)30-4/h5-11,14H,1-4H3.
What are the key properties of 3-[2-[5-bromo-1-(2,2-dimethylpropanoyl)indol-3-yl]-2-cyanoethenyl]-4-methoxybenzonitrile?
3-[2-[5-bromo-1-(2,2-dimethylpropanoyl)indol-3-yl]-2-cyanoethenyl]-4-methoxybenzonitrile has a molecular weight of 462.35 g/mol, XLogP of 6.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-bromo-1-(2,2-dimethylpropanoyl)indol-3-yl]-2-cyanoethenyl]-4-methoxybenzonitrile is sourced from PubChem (CID 123697082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).