(Z,4E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide

C26H29N3O3 — CID 2417787

IUPAC(Z,4E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide
SMILESCOc1ccc(CCNC(=O)/C(C#N)=C\C=C2\N(C)c3ccccc3C2(C)C)cc1OC
InChIInChI=1S/C26H29N3O3/c1-26(2)20-8-6-7-9-21(20)29(3)24(26)13-11-19(17-27)25(30)28-15-14-18-10-12-22(31-4)23(16-18)32-5/h6-13,16H,14-15H2,1-5H3,(H,28,30)/b19-11-,24-13+
InChIKeyQFDIBXMDESCTQG-GPMCLPINSA-N
MW431.54 g/mol
LogP4.12
Rot. Bonds7

About (Z,4E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide

(Z,4E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide (PubChem CID 2417787) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is (Z,4E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide.

Molecular Properties

Compound Name(Z,4E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide
PubChem CID2417787
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name(Z,4E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide
SMILESCOc1ccc(CCNC(=O)/C(C#N)=C\C=C2\N(C)c3ccccc3C2(C)C)cc1OC
InChIInChI=1S/C26H29N3O3/c1-26(2)20-8-6-7-9-21(20)29(3)24(26)13-11-19(17-27)25(30)28-15-14-18-10-12-22(31-4)23(16-18)32-5/h6-13,16H,14-15H2,1-5H3,(H,28,30)/b19-11-,24-13+
InChIKeyQFDIBXMDESCTQG-GPMCLPINSA-N
XLogP4.12
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethyl (E,4Z)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate
CID 9300451
(E)-3-(1-benzofuran-2-yl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 24582628
(E,4Z)-2-cyano-N-(2-fluorophenyl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide
CID 2320265
(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-methylphenyl)methylamino]prop-2-enamide
CID 108836471
(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-morpholin-4-ylprop-2-enamide
CID 108836217
(Z)-3-(2-chloroethylamino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836246
2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 74283643
(Z)-2-cyano-3-(cyclopropylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836409
(Z)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183882
(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836180
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836279
(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(trifluoromethyl)anilino]prop-2-enamide
CID 108836161

Frequently Asked Questions

What is the IUPAC name of (Z,4E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide?
The IUPAC name of (Z,4E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide (CID 2417787) is (Z,4E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide.
What is the SMILES notation for (Z,4E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide?
The canonical SMILES for (Z,4E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide is COc1ccc(CCNC(=O)/C(C#N)=C\C=C2\N(C)c3ccccc3C2(C)C)cc1OC.
What is the InChIKey of (Z,4E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide?
The InChIKey is QFDIBXMDESCTQG-GPMCLPINSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-26(2)20-8-6-7-9-21(20)29(3)24(26)13-11-19(17-27)25(30)28-15-14-18-10-12-22(31-4)23(16-18)32-5/h6-13,16H,14-15H2,1-5H3,(H,28,30)/b19-11-,24-13+.
What are the key properties of (Z,4E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide?
(Z,4E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide has a molecular weight of 431.54 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide is sourced from PubChem (CID 2417787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).