(E)-2-cyano-3-[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide

C21H19N3O2 — CID 827844

IUPAC(E)-2-cyano-3-[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide
SMILESCc1ccccc1OCCn1cc(/C=C(\C#N)C(N)=O)c2ccccc21
InChIInChI=1S/C21H19N3O2/c1-15-6-2-5-9-20(15)26-11-10-24-14-17(12-16(13-22)21(23)25)18-7-3-4-8-19(18)24/h2-9,12,14H,10-11H2,1H3,(H2,23,25)/b16-12+
InChIKeyCSZPGUZCCCFIPR-FOWTUZBSSA-N
MW345.40 g/mol
LogP3.42
Rot. Bonds6

About (E)-2-cyano-3-[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide

(E)-2-cyano-3-[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide (PubChem CID 827844) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is (E)-2-cyano-3-[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide
PubChem CID827844
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name(E)-2-cyano-3-[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide
SMILESCc1ccccc1OCCn1cc(/C=C(\C#N)C(N)=O)c2ccccc21
InChIInChI=1S/C21H19N3O2/c1-15-6-2-5-9-20(15)26-11-10-24-14-17(12-16(13-22)21(23)25)18-7-3-4-8-19(18)24/h2-9,12,14H,10-11H2,1H3,(H2,23,25)/b16-12+
InChIKeyCSZPGUZCCCFIPR-FOWTUZBSSA-N
XLogP3.42
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.42
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

(Z)-2-cyano-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 827847
(E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-cyanoprop-2-enamide
CID 1132149
(E)-2-cyano-3-[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 27868432
ethyl (E)-2-cyano-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enoate
CID 6186137
(E)-2-cyano-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-N-(2,3-dimethylphenyl)prop-2-enamide
CID 21234325
2-cyano-N-cyclopropyl-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 3142047
(Z)-2-cyano-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911169
(E)-2-cyano-N-cycloheptyl-3-[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 21234754
2-cyano-N-methyl-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide
CID 827856
(E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide
CID 6117816
(Z)-2-cyano-3-[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170913049
2-cyano-N-(4-fluorophenyl)-3-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 71833235

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide (CID 827844) is (E)-2-cyano-3-[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide is Cc1ccccc1OCCn1cc(/C=C(\C#N)C(N)=O)c2ccccc21.
What is the InChIKey of (E)-2-cyano-3-[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide?
The InChIKey is CSZPGUZCCCFIPR-FOWTUZBSSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-15-6-2-5-9-20(15)26-11-10-24-14-17(12-16(13-22)21(23)25)18-7-3-4-8-19(18)24/h2-9,12,14H,10-11H2,1H3,(H2,23,25)/b16-12+.
What are the key properties of (E)-2-cyano-3-[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide?
(E)-2-cyano-3-[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide has a molecular weight of 345.40 g/mol, XLogP of 3.42, 6 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-[2-(2-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide is sourced from PubChem (CID 827844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).