(Z)-2-cyano-3-(2-methyl-1-prop-2-enylindol-3-yl)-N-phenylprop-2-enamide

C22H19N3O — CID 957118

IUPAC(Z)-2-cyano-3-(2-methyl-1-prop-2-enylindol-3-yl)-N-phenylprop-2-enamide
SMILESC=CCn1c(C)c(/C=C(/C#N)C(=O)Nc2ccccc2)c2ccccc21
InChIInChI=1S/C22H19N3O/c1-3-13-25-16(2)20(19-11-7-8-12-21(19)25)14-17(15-23)22(26)24-18-9-5-4-6-10-18/h3-12,14H,1,13H2,2H3,(H,24,26)/b17-14-
InChIKeyUCYJOHVPZSOOHN-VKAVYKQESA-N
MW341.41 g/mol
LogP4.68
Rot. Bonds5

About (Z)-2-cyano-3-(2-methyl-1-prop-2-enylindol-3-yl)-N-phenylprop-2-enamide

(Z)-2-cyano-3-(2-methyl-1-prop-2-enylindol-3-yl)-N-phenylprop-2-enamide (PubChem CID 957118) has the molecular formula C22H19N3O and a molecular weight of 341.41 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2-methyl-1-prop-2-enylindol-3-yl)-N-phenylprop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2-methyl-1-prop-2-enylindol-3-yl)-N-phenylprop-2-enamide
PubChem CID957118
Molecular FormulaC22H19N3O
Molecular Weight341.41 g/mol
Exact Mass341.15
IUPAC Name(Z)-2-cyano-3-(2-methyl-1-prop-2-enylindol-3-yl)-N-phenylprop-2-enamide
SMILESC=CCn1c(C)c(/C=C(/C#N)C(=O)Nc2ccccc2)c2ccccc21
InChIInChI=1S/C22H19N3O/c1-3-13-25-16(2)20(19-11-7-8-12-21(19)25)14-17(15-23)22(26)24-18-9-5-4-6-10-18/h3-12,14H,1,13H2,2H3,(H,24,26)/b17-14-
InChIKeyUCYJOHVPZSOOHN-VKAVYKQESA-N
XLogP4.68
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-(2-methyl-1-prop-2-enylindol-3-yl)-N-propan-2-ylprop-2-enamide
CID 798433
3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 1493469
(E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(1-ethyl-2-methylindol-3-yl)prop-2-enamide
CID 126385982
(E)-2-cyano-3-(1,2-dimethylindol-3-yl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 1355463
(Z)-3-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-naphthalen-2-ylprop-2-enamide
CID 7084373
(Z)-2-cyano-3-(1,2-dimethylindol-3-yl)-N-naphthalen-2-ylprop-2-enamide
CID 21209389
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(1-prop-2-enylindol-3-yl)prop-2-enamide
CID 126379612
(Z)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide
CID 19574884
N-benzyl-2-cyano-3-[1-[2-(dimethylamino)ethyl]-2-methylindol-3-yl]prop-2-enamide
CID 68895529
methyl 2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 1130789
(E)-3-[1-(2-amino-2-oxoethyl)indol-3-yl]-2-cyano-N-phenylprop-2-enamide
CID 839222
2-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 7328638

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2-methyl-1-prop-2-enylindol-3-yl)-N-phenylprop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2-methyl-1-prop-2-enylindol-3-yl)-N-phenylprop-2-enamide (CID 957118) is (Z)-2-cyano-3-(2-methyl-1-prop-2-enylindol-3-yl)-N-phenylprop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2-methyl-1-prop-2-enylindol-3-yl)-N-phenylprop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2-methyl-1-prop-2-enylindol-3-yl)-N-phenylprop-2-enamide is C=CCn1c(C)c(/C=C(/C#N)C(=O)Nc2ccccc2)c2ccccc21.
What is the InChIKey of (Z)-2-cyano-3-(2-methyl-1-prop-2-enylindol-3-yl)-N-phenylprop-2-enamide?
The InChIKey is UCYJOHVPZSOOHN-VKAVYKQESA-N. The full InChI is InChI=1S/C22H19N3O/c1-3-13-25-16(2)20(19-11-7-8-12-21(19)25)14-17(15-23)22(26)24-18-9-5-4-6-10-18/h3-12,14H,1,13H2,2H3,(H,24,26)/b17-14-.
What are the key properties of (Z)-2-cyano-3-(2-methyl-1-prop-2-enylindol-3-yl)-N-phenylprop-2-enamide?
(Z)-2-cyano-3-(2-methyl-1-prop-2-enylindol-3-yl)-N-phenylprop-2-enamide has a molecular weight of 341.41 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2-methyl-1-prop-2-enylindol-3-yl)-N-phenylprop-2-enamide is sourced from PubChem (CID 957118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).