3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide

C25H18BrN3O2 — CID 3138666

IUPAC3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
SMILESN#CC(=Cc1cn(Cc2ccc(Br)cc2)c2ccccc12)C(=O)Nc1ccc(O)cc1
InChIInChI=1S/C25H18BrN3O2/c26-20-7-5-17(6-8-20)15-29-16-19(23-3-1-2-4-24(23)29)13-18(14-27)25(31)28-21-9-11-22(30)12-10-21/h1-13,16,30H,15H2,(H,28,31)
InChIKeyWZLPOMFYRCJYAO-UHFFFAOYSA-N
MW472.34 g/mol
LogP5.70
Rot. Bonds5

About 3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide

3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide (PubChem CID 3138666) has the molecular formula C25H18BrN3O2 and a molecular weight of 472.34 g/mol. Its IUPAC name is 3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
PubChem CID3138666
Molecular FormulaC25H18BrN3O2
Molecular Weight472.34 g/mol
Exact Mass471.06
IUPAC Name3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
SMILESN#CC(=Cc1cn(Cc2ccc(Br)cc2)c2ccccc12)C(=O)Nc1ccc(O)cc1
InChIInChI=1S/C25H18BrN3O2/c26-20-7-5-17(6-8-20)15-29-16-19(23-3-1-2-4-24(23)29)13-18(14-27)25(31)28-21-9-11-22(30)12-10-21/h1-13,16,30H,15H2,(H,28,31)
InChIKeyWZLPOMFYRCJYAO-UHFFFAOYSA-N
XLogP5.70
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.34
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 3138644
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 6126968
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(1-prop-2-enylindol-3-yl)prop-2-enamide
CID 126379612
(E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 17276328
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 1181744
3-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 4604685
(E)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide
CID 1352689
3-[[(Z)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2379378
(E)-N-(4-chlorophenyl)-2-cyano-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
CID 1070409
(Z)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide
CID 92902071
(E)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 21212305
methyl 5-[[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398465

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
The IUPAC name of 3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide (CID 3138666) is 3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for 3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for 3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide is N#CC(=Cc1cn(Cc2ccc(Br)cc2)c2ccccc12)C(=O)Nc1ccc(O)cc1.
What is the InChIKey of 3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
The InChIKey is WZLPOMFYRCJYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrN3O2/c26-20-7-5-17(6-8-20)15-29-16-19(23-3-1-2-4-24(23)29)13-18(14-27)25(31)28-21-9-11-22(30)12-10-21/h1-13,16,30H,15H2,(H,28,31).
What are the key properties of 3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide has a molecular weight of 472.34 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 3138666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).