(E)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(4-methylphenyl)prop-2-enamide

C21H16N4O — CID 21212305

IUPAC(E)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C/c2cn(CC#N)c3ccccc23)cc1
InChIInChI=1S/C21H16N4O/c1-15-6-8-18(9-7-15)24-21(26)16(13-23)12-17-14-25(11-10-22)20-5-3-2-4-19(17)20/h2-9,12,14H,11H2,1H3,(H,24,26)/b16-12+
InChIKeyGKYGQLKTLHKTLB-FOWTUZBSSA-N
MW340.39 g/mol
LogP4.02
Rot. Bonds4

About (E)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(4-methylphenyl)prop-2-enamide

(E)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(4-methylphenyl)prop-2-enamide (PubChem CID 21212305) has the molecular formula C21H16N4O and a molecular weight of 340.39 g/mol. Its IUPAC name is (E)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(4-methylphenyl)prop-2-enamide
PubChem CID21212305
Molecular FormulaC21H16N4O
Molecular Weight340.39 g/mol
Exact Mass340.13
IUPAC Name(E)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C/c2cn(CC#N)c3ccccc23)cc1
InChIInChI=1S/C21H16N4O/c1-15-6-8-18(9-7-15)24-21(26)16(13-23)12-17-14-25(11-10-22)20-5-3-2-4-19(17)20/h2-9,12,14H,11H2,1H3,(H,24,26)/b16-12+
InChIKeyGKYGQLKTLHKTLB-FOWTUZBSSA-N
XLogP4.02
TPSA81.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 54.02
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)-N-(4-chlorophenyl)-2-cyano-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
CID 1070409
(Z)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 21216119
2-cyano-N-(3-methylphenyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
CID 797806
3-[[2-cyano-3-[1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]prop-2-enoyl]amino]benzoic acid
CID 3612711
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]prop-2-enamide
CID 126382305
methyl 2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 1130789
(E)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide
CID 1352689
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(1-prop-2-enylindol-3-yl)prop-2-enamide
CID 126379612
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 6126968
methyl 2-[3-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 1097971
2-[3-[3-(4-tert-butylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273878
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 (E)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(4-methylphenyl)prop-2-enamide (CID 21212305) is (E)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(4-methylphenyl)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C/c2cn(CC#N)c3ccccc23)cc1.
What is the InChIKey of (E)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(4-methylphenyl)prop-2-enamide?
The InChIKey is GKYGQLKTLHKTLB-FOWTUZBSSA-N. The full InChI is InChI=1S/C21H16N4O/c1-15-6-8-18(9-7-15)24-21(26)16(13-23)12-17-14-25(11-10-22)20-5-3-2-4-19(17)20/h2-9,12,14H,11H2,1H3,(H,24,26)/b16-12+.
What are the key properties of (E)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(4-methylphenyl)prop-2-enamide?
(E)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(4-methylphenyl)prop-2-enamide has a molecular weight of 340.39 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 21212305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).