(E)-3-[4-[[2-(6-hydroxy-2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide

C21H23N3O2 — CID 118753189

IUPAC(E)-3-[4-[[2-(6-hydroxy-2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
SMILESCc1[nH]c2cc(O)ccc2c1CCNCc1ccc(/C=C/C(N)=O)cc1
InChIInChI=1S/C21H23N3O2/c1-14-18(19-8-7-17(25)12-20(19)24-14)10-11-23-13-16-4-2-15(3-5-16)6-9-21(22)26/h2-9,12,23-25H,10-11,13H2,1H3,(H2,22,26)/b9-6+
InChIKeyUBAQJMHJQGDBBO-RMKNXTFCSA-N
MW349.43 g/mol
LogP3.01
Rot. Bonds7

About (E)-3-[4-[[2-(6-hydroxy-2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide

(E)-3-[4-[[2-(6-hydroxy-2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide (PubChem CID 118753189) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is (E)-3-[4-[[2-(6-hydroxy-2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[[2-(6-hydroxy-2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
PubChem CID118753189
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name(E)-3-[4-[[2-(6-hydroxy-2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
SMILESCc1[nH]c2cc(O)ccc2c1CCNCc1ccc(/C=C/C(N)=O)cc1
InChIInChI=1S/C21H23N3O2/c1-14-18(19-8-7-17(25)12-20(19)24-14)10-11-23-13-16-4-2-15(3-5-16)6-9-21(22)26/h2-9,12,23-25H,10-11,13H2,1H3,(H2,22,26)/b9-6+
InChIKeyUBAQJMHJQGDBBO-RMKNXTFCSA-N
XLogP3.01
TPSA91.14 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide;hydrate
CID 76972289
ethane;(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 156839616
methyl (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoate;oxalic acid
CID 134521573
(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide;methyl (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoate
CID 158441021
(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N',N'-dipropylprop-2-enehydrazide
CID 155539715
(E)-N-hydroxy-3-[4-[[2-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 53364277
(Z)-2-fluoro-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 53302619
(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]prop-2-enamide
CID 142365709
(E)-3-[4-[[2-(2,3-dimethyl-1H-indol-5-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;ethane
CID 144858739
[(2S,3S,4S,6S)-3-acetyloxy-2-methyl-6-[[(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoyl]amino]oxyoxan-4-yl] acetate
CID 170261278
N-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 123838502
(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-nitrophenyl]prop-2-enamide
CID 20579387

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-(6-hydroxy-2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-[[2-(6-hydroxy-2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide (CID 118753189) is (E)-3-[4-[[2-(6-hydroxy-2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[[2-(6-hydroxy-2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-[[2-(6-hydroxy-2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide is Cc1[nH]c2cc(O)ccc2c1CCNCc1ccc(/C=C/C(N)=O)cc1.
What is the InChIKey of (E)-3-[4-[[2-(6-hydroxy-2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide?
The InChIKey is UBAQJMHJQGDBBO-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-14-18(19-8-7-17(25)12-20(19)24-14)10-11-23-13-16-4-2-15(3-5-16)6-9-21(22)26/h2-9,12,23-25H,10-11,13H2,1H3,(H2,22,26)/b9-6+.
What are the key properties of (E)-3-[4-[[2-(6-hydroxy-2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide?
(E)-3-[4-[[2-(6-hydroxy-2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide has a molecular weight of 349.43 g/mol, XLogP of 3.01, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-(6-hydroxy-2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118753189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).