(E)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide

C26H21N3O — CID 1352689

IUPAC(E)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide
SMILESCc1cccc(Cn2cc(/C=C(\C#N)C(=O)Nc3ccccc3)c3ccccc32)c1
InChIInChI=1S/C26H21N3O/c1-19-8-7-9-20(14-19)17-29-18-22(24-12-5-6-13-25(24)29)15-21(16-27)26(30)28-23-10-3-2-4-11-23/h2-15,18H,17H2,1H3,(H,28,30)/b21-15+
InChIKeyQYCJJUSDKFVAJW-RCCKNPSSSA-N
MW391.47 g/mol
LogP5.54
Rot. Bonds5

About (E)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide

(E)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide (PubChem CID 1352689) has the molecular formula C26H21N3O and a molecular weight of 391.47 g/mol. Its IUPAC name is (E)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide
PubChem CID1352689
Molecular FormulaC26H21N3O
Molecular Weight391.47 g/mol
Exact Mass391.17
IUPAC Name(E)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide
SMILESCc1cccc(Cn2cc(/C=C(\C#N)C(=O)Nc3ccccc3)c3ccccc32)c1
InChIInChI=1S/C26H21N3O/c1-19-8-7-9-20(14-19)17-29-18-22(24-12-5-6-13-25(24)29)15-21(16-27)26(30)28-23-10-3-2-4-11-23/h2-15,18H,17H2,1H3,(H,28,30)/b21-15+
InChIKeyQYCJJUSDKFVAJW-RCCKNPSSSA-N
XLogP5.54
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.47
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-(3-ethoxyphenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 3769070
(E)-2-cyano-N-(2-ethylphenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 17270746
3-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 4604685
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 6126968
3-[[(Z)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2379378
2-cyano-N-(3-methylphenyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
CID 797806
methyl 3-[[3-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]indol-1-yl]methyl]benzoate
CID 3944547
(Z)-2-cyano-N-(3-methoxyphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 15991170
methyl 2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 1130789
(E)-N-benzyl-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 6531095
(Z)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide
CID 92902071
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 1181744

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide (CID 1352689) is (E)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide is Cc1cccc(Cn2cc(/C=C(\C#N)C(=O)Nc3ccccc3)c3ccccc32)c1.
What is the InChIKey of (E)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide?
The InChIKey is QYCJJUSDKFVAJW-RCCKNPSSSA-N. The full InChI is InChI=1S/C26H21N3O/c1-19-8-7-9-20(14-19)17-29-18-22(24-12-5-6-13-25(24)29)15-21(16-27)26(30)28-23-10-3-2-4-11-23/h2-15,18H,17H2,1H3,(H,28,30)/b21-15+.
What are the key properties of (E)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide?
(E)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide has a molecular weight of 391.47 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide is sourced from PubChem (CID 1352689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).