[4-[(E)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate

C22H22N2O4 — CID 11530966

IUPAC[4-[(E)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(/C=C/C(=O)NCCc2c[nH]c3ccccc23)ccc1OC(C)=O
InChIInChI=1S/C22H22N2O4/c1-15(25)28-20-9-7-16(13-21(20)27-2)8-10-22(26)23-12-11-17-14-24-19-6-4-3-5-18(17)19/h3-10,13-14,24H,11-12H2,1-2H3,(H,23,26)/b10-8+
InChIKeyTUQBLQVSUASTCI-CSKARUKUSA-N
MW378.43 g/mol
LogP3.47
Rot. Bonds7

About [4-[(E)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate

[4-[(E)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate (PubChem CID 11530966) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is [4-[(E)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
PubChem CID11530966
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name[4-[(E)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(/C=C/C(=O)NCCc2c[nH]c3ccccc23)ccc1OC(C)=O
InChIInChI=1S/C22H22N2O4/c1-15(25)28-20-9-7-16(13-21(20)27-2)8-10-22(26)23-12-11-17-14-24-19-6-4-3-5-18(17)19/h3-10,13-14,24H,11-12H2,1-2H3,(H,23,26)/b10-8+
InChIKeyTUQBLQVSUASTCI-CSKARUKUSA-N
XLogP3.47
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 51351495
(E)-3-(4-hydroxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 5458878
[4-[(1E,3E)-5-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-5-oxopenta-1,3-dienyl]-2-methoxyphenyl] acetate
CID 10814826
N-[2-(1H-indol-3-yl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 51142965
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1083517
3-(4-hydroxyphenyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide
CID 20979893
[3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 121289372
(2E,4E)-N-[2-(1H-indol-3-yl)ethyl]hexa-2,4-dienamide
CID 47101909
N-[2-(1H-indol-3-yl)ethyl]-2-methoxy-5-methylbenzamide
CID 17433152
2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 74346577
(2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 7097584
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]prop-2-enamide
CID 55338622

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[(E)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate (CID 11530966) is [4-[(E)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[(E)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[(E)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate is COc1cc(/C=C/C(=O)NCCc2c[nH]c3ccccc23)ccc1OC(C)=O.
What is the InChIKey of [4-[(E)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
The InChIKey is TUQBLQVSUASTCI-CSKARUKUSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-15(25)28-20-9-7-16(13-21(20)27-2)8-10-22(26)23-12-11-17-14-24-19-6-4-3-5-18(17)19/h3-10,13-14,24H,11-12H2,1-2H3,(H,23,26)/b10-8+.
What are the key properties of [4-[(E)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
[4-[(E)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate has a molecular weight of 378.43 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 11530966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).