[3-(2-acetamidoethyl)-1H-indol-5-yl] 3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoate

C22H26N4O5 — CID 23573376

IUPAC[3-(2-acetamidoethyl)-1H-indol-5-yl] 3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoate
SMILESCC(=O)NCCc1c[nH]c2ccc(OC(=O)C(C)(Cc3ccc(O)c(O)c3)NN)cc12
InChIInChI=1S/C22H26N4O5/c1-13(27)24-8-7-15-12-25-18-5-4-16(10-17(15)18)31-21(30)22(2,26-23)11-14-3-6-19(28)20(29)9-14/h3-6,9-10,12,25-26,28-29H,7-8,11,23H2,1-2H3,(H,24,27)
InChIKeyBJVWQEWIUHKXME-UHFFFAOYSA-N
MW426.47 g/mol
LogP1.63
Rot. Bonds8

About [3-(2-acetamidoethyl)-1H-indol-5-yl] 3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoate

[3-(2-acetamidoethyl)-1H-indol-5-yl] 3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoate (PubChem CID 23573376) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is [3-(2-acetamidoethyl)-1H-indol-5-yl] 3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoate.

Molecular Properties

Compound Name[3-(2-acetamidoethyl)-1H-indol-5-yl] 3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoate
PubChem CID23573376
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Name[3-(2-acetamidoethyl)-1H-indol-5-yl] 3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoate
SMILESCC(=O)NCCc1c[nH]c2ccc(OC(=O)C(C)(Cc3ccc(O)c(O)c3)NN)cc12
InChIInChI=1S/C22H26N4O5/c1-13(27)24-8-7-15-12-25-18-5-4-16(10-17(15)18)31-21(30)22(2,26-23)11-14-3-6-19(28)20(29)9-14/h3-6,9-10,12,25-26,28-29H,7-8,11,23H2,1-2H3,(H,24,27)
InChIKeyBJVWQEWIUHKXME-UHFFFAOYSA-N
XLogP1.63
TPSA149.70 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.47
LogP ≤ 51.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

potassium;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;hydroxide
CID 174776187
[3-(2-acetamidoethyl)-1H-indol-6-yl] acetate
CID 169222411
3-(2-aminoethyl)-1H-indol-5-ol;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 69014970
[3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 121289372
[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
N-[2-[5-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]-1H-indol-3-yl]ethyl]acetamide
CID 901727
N-ethylaniline;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 130246864
N-[2-[7-[4-[[3-(2-acetamidoethyl)-1H-indol-5-yl]oxy]butoxy]naphthalen-1-yl]ethyl]acetamide
CID 46888491
N-[2-[5-(2-pyrazin-2-yloxyethoxy)-1H-indol-3-yl]ethyl]acetamide
CID 122684754
N-[2-(7-deuterio-5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 87897806
(4-methoxyphenyl) N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]carbamate
CID 24749698

Frequently Asked Questions

What is the IUPAC name of [3-(2-acetamidoethyl)-1H-indol-5-yl] 3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoate?
The IUPAC name of [3-(2-acetamidoethyl)-1H-indol-5-yl] 3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoate (CID 23573376) is [3-(2-acetamidoethyl)-1H-indol-5-yl] 3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoate.
What is the SMILES notation for [3-(2-acetamidoethyl)-1H-indol-5-yl] 3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoate?
The canonical SMILES for [3-(2-acetamidoethyl)-1H-indol-5-yl] 3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoate is CC(=O)NCCc1c[nH]c2ccc(OC(=O)C(C)(Cc3ccc(O)c(O)c3)NN)cc12.
What is the InChIKey of [3-(2-acetamidoethyl)-1H-indol-5-yl] 3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoate?
The InChIKey is BJVWQEWIUHKXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5/c1-13(27)24-8-7-15-12-25-18-5-4-16(10-17(15)18)31-21(30)22(2,26-23)11-14-3-6-19(28)20(29)9-14/h3-6,9-10,12,25-26,28-29H,7-8,11,23H2,1-2H3,(H,24,27).
What are the key properties of [3-(2-acetamidoethyl)-1H-indol-5-yl] 3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoate?
[3-(2-acetamidoethyl)-1H-indol-5-yl] 3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoate has a molecular weight of 426.47 g/mol, XLogP of 1.63, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-acetamidoethyl)-1H-indol-5-yl] 3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoate is sourced from PubChem (CID 23573376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).