[3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-phenylprop-2-enoate

C21H20N2O3 — CID 121289344

IUPAC[3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-phenylprop-2-enoate
SMILESCC(=O)NCCc1c[nH]c2ccc(OC(=O)/C=C/c3ccccc3)cc12
InChIInChI=1S/C21H20N2O3/c1-15(24)22-12-11-17-14-23-20-9-8-18(13-19(17)20)26-21(25)10-7-16-5-3-2-4-6-16/h2-10,13-14,23H,11-12H2,1H3,(H,22,24)/b10-7+
InChIKeyNDJABQJCUZPRSD-JXMROGBWSA-N
MW348.40 g/mol
LogP3.47
Rot. Bonds6

About [3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-phenylprop-2-enoate

[3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-phenylprop-2-enoate (PubChem CID 121289344) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is [3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-phenylprop-2-enoate
PubChem CID121289344
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name[3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-phenylprop-2-enoate
SMILESCC(=O)NCCc1c[nH]c2ccc(OC(=O)/C=C/c3ccccc3)cc12
InChIInChI=1S/C21H20N2O3/c1-15(24)22-12-11-17-14-23-20-9-8-18(13-19(17)20)26-21(25)10-7-16-5-3-2-4-6-16/h2-10,13-14,23H,11-12H2,1H3,(H,22,24)/b10-7+
InChIKeyNDJABQJCUZPRSD-JXMROGBWSA-N
XLogP3.47
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

[3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]prop-2-enoate
CID 140861796
[3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 121289372
potassium;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;hydroxide
CID 174776187
N-ethylaniline;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 130246864
[3-(2-acetamidoethyl)-1H-indol-6-yl] acetate
CID 169222411
3-(4-hydroxyphenyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide
CID 20979893
N-[2-[7-[4-[[3-(2-acetamidoethyl)-1H-indol-5-yl]oxy]butoxy]naphthalen-1-yl]ethyl]acetamide
CID 46888491
(4-phenylphenyl) N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate
CID 177382635
(E)-2-methyl-N-[2-(5-methyl-1H-indol-3-yl)ethyl]-3-phenylprop-2-enamide
CID 17271955
3-(2-aminoethyl)-1H-indol-5-ol;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 69014970
1-benzyl-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea
CID 18947306
icosa-2,4,6,8,10-pentaenoic acid;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 87408458

Frequently Asked Questions

What is the IUPAC name of [3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-phenylprop-2-enoate (CID 121289344) is [3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-phenylprop-2-enoate is CC(=O)NCCc1c[nH]c2ccc(OC(=O)/C=C/c3ccccc3)cc12.
What is the InChIKey of [3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is NDJABQJCUZPRSD-JXMROGBWSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-15(24)22-12-11-17-14-23-20-9-8-18(13-19(17)20)26-21(25)10-7-16-5-3-2-4-6-16/h2-10,13-14,23H,11-12H2,1H3,(H,22,24)/b10-7+.
What are the key properties of [3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-phenylprop-2-enoate?
[3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 348.40 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 121289344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).