[3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C22H22N2O5 — CID 121289372

IUPAC[3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)Oc2ccc3[nH]cc(CCNC(C)=O)c3c2)ccc1O
InChIInChI=1S/C22H22N2O5/c1-14(25)23-10-9-16-13-24-19-6-5-17(12-18(16)19)29-22(27)8-4-15-3-7-20(26)21(11-15)28-2/h3-8,11-13,24,26H,9-10H2,1-2H3,(H,23,25)/b8-4+
InChIKeyLJLYAJZLSQBQDC-XBXARRHUSA-N
MW394.43 g/mol
LogP3.18
Rot. Bonds7

About [3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 121289372) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is [3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID121289372
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name[3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)Oc2ccc3[nH]cc(CCNC(C)=O)c3c2)ccc1O
InChIInChI=1S/C22H22N2O5/c1-14(25)23-10-9-16-13-24-19-6-5-17(12-18(16)19)29-22(27)8-4-15-3-7-20(26)21(11-15)28-2/h3-8,11-13,24,26H,9-10H2,1-2H3,(H,23,25)/b8-4+
InChIKeyLJLYAJZLSQBQDC-XBXARRHUSA-N
XLogP3.18
TPSA100.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-phenylprop-2-enoate
CID 121289344
[3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]prop-2-enoate
CID 140861796
potassium;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;hydroxide
CID 174776187
3-(4-hydroxyphenyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide
CID 20979893
(E)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 51351495
3-(2-aminoethyl)-1H-indol-5-ol;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 69014970
[3-(2-acetamidoethyl)-1H-indol-6-yl] acetate
CID 169222411
[4-[(E)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 11530966
(E)-N-hydroxy-3-[4-[[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide
CID 166627565
N-hydroxy-4-[[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]benzamide
CID 166630821
N-[2-(7-deuterio-5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 87897806
N-ethylaniline;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 130246864

Frequently Asked Questions

What is the IUPAC name of [3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 121289372) is [3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)Oc2ccc3[nH]cc(CCNC(C)=O)c3c2)ccc1O.
What is the InChIKey of [3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is LJLYAJZLSQBQDC-XBXARRHUSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-14(25)23-10-9-16-13-24-19-6-5-17(12-18(16)19)29-22(27)8-4-15-3-7-20(26)21(11-15)28-2/h3-8,11-13,24,26H,9-10H2,1-2H3,(H,23,25)/b8-4+.
What are the key properties of [3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
[3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 394.43 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 121289372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).