(Z)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide

C22H18N4O — CID 126251981

IUPAC(Z)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide
SMILESC[C@@H](NC(=O)/C(C#N)=C\c1cn(CC#N)c2ccccc12)c1ccccc1
InChIInChI=1S/C22H18N4O/c1-16(17-7-3-2-4-8-17)25-22(27)18(14-24)13-19-15-26(12-11-23)21-10-6-5-9-20(19)21/h2-10,13,15-16H,12H2,1H3,(H,25,27)/b18-13-/t16-/m1/s1
InChIKeyZGHRTHFBLCJQGA-OKSBFYSISA-N
MW354.41 g/mol
LogP3.95
Rot. Bonds5

About (Z)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide

(Z)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide (PubChem CID 126251981) has the molecular formula C22H18N4O and a molecular weight of 354.41 g/mol. Its IUPAC name is (Z)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide
PubChem CID126251981
Molecular FormulaC22H18N4O
Molecular Weight354.41 g/mol
Exact Mass354.15
IUPAC Name(Z)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide
SMILESC[C@@H](NC(=O)/C(C#N)=C\c1cn(CC#N)c2ccccc12)c1ccccc1
InChIInChI=1S/C22H18N4O/c1-16(17-7-3-2-4-8-17)25-22(27)18(14-24)13-19-15-26(12-11-23)21-10-6-5-9-20(19)21/h2-10,13,15-16H,12H2,1H3,(H,25,27)/b18-13-/t16-/m1/s1
InChIKeyZGHRTHFBLCJQGA-OKSBFYSISA-N
XLogP3.95
TPSA81.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]indol-1-yl]acetic acid
CID 126248133
(Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126234641
(Z)-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126235881
(E)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 21212305
(Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(1-phenylethyl)prop-2-enamide
CID 17384864
(Z)-2-cyano-3-(2-methylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 94841508
(Z)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 21216119
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]prop-2-enamide
CID 126382305
(Z)-2-cyano-3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 99822584
(E)-2-cyano-3-(9-methylcarbazol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 27520772
(E)-2-cyano-N-[(1S)-1-phenylethyl]-3-quinolin-4-ylprop-2-enamide
CID 24992577
(E)-2-cyano-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(1-phenylethyl)prop-2-enamide
CID 6166638

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide (CID 126251981) is (Z)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide is C[C@@H](NC(=O)/C(C#N)=C\c1cn(CC#N)c2ccccc12)c1ccccc1.
What is the InChIKey of (Z)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide?
The InChIKey is ZGHRTHFBLCJQGA-OKSBFYSISA-N. The full InChI is InChI=1S/C22H18N4O/c1-16(17-7-3-2-4-8-17)25-22(27)18(14-24)13-19-15-26(12-11-23)21-10-6-5-9-20(19)21/h2-10,13,15-16H,12H2,1H3,(H,25,27)/b18-13-/t16-/m1/s1.
What are the key properties of (Z)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide?
(Z)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide has a molecular weight of 354.41 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 126251981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).