[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate

C21H19FN2O3 — CID 9230982

IUPAC[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(F)c1)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C21H19FN2O3/c22-17-5-3-4-15(12-17)8-9-21(26)27-14-20(25)23-11-10-16-13-24-19-7-2-1-6-18(16)19/h1-9,12-13,24H,10-11,14H2,(H,23,25)/b9-8+
InChIKeyRSIYQQGQBMJDNX-CMDGGOBGSA-N
MW366.39 g/mol
LogP3.22
Rot. Bonds7

About [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate

[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate (PubChem CID 9230982) has the molecular formula C21H19FN2O3 and a molecular weight of 366.39 g/mol. Its IUPAC name is [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
PubChem CID9230982
Molecular FormulaC21H19FN2O3
Molecular Weight366.39 g/mol
Exact Mass366.14
IUPAC Name[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(F)c1)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C21H19FN2O3/c22-17-5-3-4-15(12-17)8-9-21(26)27-14-20(25)23-11-10-16-13-24-19-7-2-1-6-18(16)19/h1-9,12-13,24H,10-11,14H2,(H,23,25)/b9-8+
InChIKeyRSIYQQGQBMJDNX-CMDGGOBGSA-N
XLogP3.22
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 9338370
[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 6277924
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 9229214
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 10664257
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (2S)-2-(3-methylphenoxy)propanoate
CID 8846694
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2-phenoxyacetate
CID 9018351
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8551687
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 8807940
2-(2,4-difluoroanilino)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 109002509
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-(3-fluorophenyl)acetamide
CID 110731491
[3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-phenylprop-2-enoate
CID 121289344
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2-methylbenzoate
CID 9202567

Frequently Asked Questions

What is the IUPAC name of [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate (CID 9230982) is [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1cccc(F)c1)NCCc1c[nH]c2ccccc12.
What is the InChIKey of [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The InChIKey is RSIYQQGQBMJDNX-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H19FN2O3/c22-17-5-3-4-15(12-17)8-9-21(26)27-14-20(25)23-11-10-16-13-24-19-7-2-1-6-18(16)19/h1-9,12-13,24H,10-11,14H2,(H,23,25)/b9-8+.
What are the key properties of [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate has a molecular weight of 366.39 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 9230982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).