(E,4E)-2-cyano-N-(2-ethoxyphenyl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide

C24H25N3O2 — CID 7912025

IUPAC(E,4E)-2-cyano-N-(2-ethoxyphenyl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide
SMILESCCOc1ccccc1NC(=O)/C(C#N)=C/C=C1/N(C)c2ccccc2C1(C)C
InChIInChI=1S/C24H25N3O2/c1-5-29-21-13-9-7-11-19(21)26-23(28)17(16-25)14-15-22-24(2,3)18-10-6-8-12-20(18)27(22)4/h6-15H,5H2,1-4H3,(H,26,28)/b17-14+,22-15+
InChIKeyRRWMIUBHAQHVPO-RTMICUHXSA-N
MW387.48 g/mol
LogP4.79
Rot. Bonds5

About (E,4E)-2-cyano-N-(2-ethoxyphenyl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide

(E,4E)-2-cyano-N-(2-ethoxyphenyl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide (PubChem CID 7912025) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is (E,4E)-2-cyano-N-(2-ethoxyphenyl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide.

Molecular Properties

Compound Name(E,4E)-2-cyano-N-(2-ethoxyphenyl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide
PubChem CID7912025
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name(E,4E)-2-cyano-N-(2-ethoxyphenyl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide
SMILESCCOc1ccccc1NC(=O)/C(C#N)=C/C=C1/N(C)c2ccccc2C1(C)C
InChIInChI=1S/C24H25N3O2/c1-5-29-21-13-9-7-11-19(21)26-23(28)17(16-25)14-15-22-24(2,3)18-10-6-8-12-20(18)27(22)4/h6-15H,5H2,1-4H3,(H,26,28)/b17-14+,22-15+
InChIKeyRRWMIUBHAQHVPO-RTMICUHXSA-N
XLogP4.79
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.79
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,4Z)-2-cyano-N-(2-fluorophenyl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide
CID 2320265
ethyl (E,4Z)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate
CID 9300451
2-methoxyethyl (E,4E)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate
CID 7480683
(Z,4E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide
CID 2417787
(E)-2-cyano-N-(2-ethoxyphenyl)-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 9247461
(Z)-2-cyano-3-(2,4-difluorophenyl)-N-(2-ethoxyphenyl)prop-2-enamide
CID 78786001
(Z)-2-cyano-N-(2-ethoxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 2424404
(Z)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide
CID 40507556
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-ethoxybenzoate
CID 7668993
(E)-2-cyano-N-(2-ethoxyphenyl)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enamide
CID 7967431
(E)-2-cyano-N-(2-ethoxyphenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 7912048
ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142

Frequently Asked Questions

What is the IUPAC name of (E,4E)-2-cyano-N-(2-ethoxyphenyl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide?
The IUPAC name of (E,4E)-2-cyano-N-(2-ethoxyphenyl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide (CID 7912025) is (E,4E)-2-cyano-N-(2-ethoxyphenyl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide.
What is the SMILES notation for (E,4E)-2-cyano-N-(2-ethoxyphenyl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide?
The canonical SMILES for (E,4E)-2-cyano-N-(2-ethoxyphenyl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide is CCOc1ccccc1NC(=O)/C(C#N)=C/C=C1/N(C)c2ccccc2C1(C)C.
What is the InChIKey of (E,4E)-2-cyano-N-(2-ethoxyphenyl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide?
The InChIKey is RRWMIUBHAQHVPO-RTMICUHXSA-N. The full InChI is InChI=1S/C24H25N3O2/c1-5-29-21-13-9-7-11-19(21)26-23(28)17(16-25)14-15-22-24(2,3)18-10-6-8-12-20(18)27(22)4/h6-15H,5H2,1-4H3,(H,26,28)/b17-14+,22-15+.
What are the key properties of (E,4E)-2-cyano-N-(2-ethoxyphenyl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide?
(E,4E)-2-cyano-N-(2-ethoxyphenyl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide has a molecular weight of 387.48 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4E)-2-cyano-N-(2-ethoxyphenyl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide is sourced from PubChem (CID 7912025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).