(E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-cyanoprop-2-enamide

C24H25N3O2 — CID 1132149

IUPAC(E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-cyanoprop-2-enamide
SMILESCC(C)(C)c1ccc(OCCn2cc(/C=C(\C#N)C(N)=O)c3ccccc32)cc1
InChIInChI=1S/C24H25N3O2/c1-24(2,3)19-8-10-20(11-9-19)29-13-12-27-16-18(14-17(15-25)23(26)28)21-6-4-5-7-22(21)27/h4-11,14,16H,12-13H2,1-3H3,(H2,26,28)/b17-14+
InChIKeyPNFIBNGFJXHNML-SAPNQHFASA-N
MW387.48 g/mol
LogP4.41
Rot. Bonds6

About (E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-cyanoprop-2-enamide

(E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-cyanoprop-2-enamide (PubChem CID 1132149) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is (E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-cyanoprop-2-enamide
PubChem CID1132149
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name(E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-cyanoprop-2-enamide
SMILESCC(C)(C)c1ccc(OCCn2cc(/C=C(\C#N)C(N)=O)c3ccccc32)cc1
InChIInChI=1S/C24H25N3O2/c1-24(2,3)19-8-10-20(11-9-19)29-13-12-27-16-18(14-17(15-25)23(26)28)21-6-4-5-7-22(21)27/h4-11,14,16H,12-13H2,1-3H3,(H2,26,28)/b17-14+
InChIKeyPNFIBNGFJXHNML-SAPNQHFASA-N
XLogP4.41
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.41
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-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 19578441
1-[(E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-cyanoprop-2-enoyl]piperidine-4-carboxamide
CID 1132228
(E)-2-cyano-3-[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 827844
ethyl (E)-2-cyano-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enoate
CID 6186137
2-cyano-N-methyl-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide
CID 827856
N-benzyl-2-cyano-3-[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 171131694
(E)-2-cyano-N-cycloheptyl-3-[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 21234755
(Z)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 170916389
[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-(2-fluorophenyl)methanone
CID 4269954
(Z)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide
CID 1132198
2-cyano-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide
CID 171333704

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-cyanoprop-2-enamide (CID 1132149) is (E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-cyanoprop-2-enamide is CC(C)(C)c1ccc(OCCn2cc(/C=C(\C#N)C(N)=O)c3ccccc32)cc1.
What is the InChIKey of (E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-cyanoprop-2-enamide?
The InChIKey is PNFIBNGFJXHNML-SAPNQHFASA-N. The full InChI is InChI=1S/C24H25N3O2/c1-24(2,3)19-8-10-20(11-9-19)29-13-12-27-16-18(14-17(15-25)23(26)28)21-6-4-5-7-22(21)27/h4-11,14,16H,12-13H2,1-3H3,(H2,26,28)/b17-14+.
What are the key properties of (E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-cyanoprop-2-enamide?
(E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-cyanoprop-2-enamide has a molecular weight of 387.48 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 1132149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).