(Z)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide

C26H18N4O — CID 92902071

IUPAC(Z)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide
SMILESN#C/C(=C/c1cn(Cc2ccccc2C#N)c2ccccc12)C(=O)Nc1ccccc1
InChIInChI=1S/C26H18N4O/c27-15-19-8-4-5-9-20(19)17-30-18-22(24-12-6-7-13-25(24)30)14-21(16-28)26(31)29-23-10-2-1-3-11-23/h1-14,18H,17H2,(H,29,31)/b21-14-
InChIKeySJQUOEWBVZPNAA-STZFKDTASA-N
MW402.46 g/mol
LogP5.11
Rot. Bonds5

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

(Z)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide (PubChem CID 92902071) has the molecular formula C26H18N4O and a molecular weight of 402.46 g/mol. Its IUPAC name is (Z)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide
PubChem CID92902071
Molecular FormulaC26H18N4O
Molecular Weight402.46 g/mol
Exact Mass402.15
IUPAC Name(Z)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide
SMILESN#C/C(=C/c1cn(Cc2ccccc2C#N)c2ccccc12)C(=O)Nc1ccccc1
InChIInChI=1S/C26H18N4O/c27-15-19-8-4-5-9-20(19)17-30-18-22(24-12-6-7-13-25(24)30)14-21(16-28)26(31)29-23-10-2-1-3-11-23/h1-14,18H,17H2,(H,29,31)/b21-14-
InChIKeySJQUOEWBVZPNAA-STZFKDTASA-N
XLogP5.11
TPSA81.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.46
LogP ≤ 55.11
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

(E)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 21234574
2-[[3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]indol-1-yl]methyl]benzonitrile
CID 21381953
2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-(3-ethoxyphenyl)prop-2-enamide
CID 3385312
3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 3138644
2-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 7328638
(E)-3-[1-(2-amino-2-oxoethyl)indol-3-yl]-2-cyano-N-phenylprop-2-enamide
CID 839222
methyl 2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 1130789
3-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 4604685
N-(3-chlorophenyl)-2-cyano-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enamide
CID 3970300
(E)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide
CID 1352689
methyl 5-[[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398465
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 6126968

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide (CID 92902071) is (Z)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide is N#C/C(=C/c1cn(Cc2ccccc2C#N)c2ccccc12)C(=O)Nc1ccccc1.
What is the InChIKey of (Z)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide?
The InChIKey is SJQUOEWBVZPNAA-STZFKDTASA-N. The full InChI is InChI=1S/C26H18N4O/c27-15-19-8-4-5-9-20(19)17-30-18-22(24-12-6-7-13-25(24)30)14-21(16-28)26(31)29-23-10-2-1-3-11-23/h1-14,18H,17H2,(H,29,31)/b21-14-.
What are the key properties of (Z)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide?
(Z)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide has a molecular weight of 402.46 g/mol, XLogP of 5.11, 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-[(2-cyanophenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide is sourced from PubChem (CID 92902071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).