(E)-3-[4-[[2-hydroxyethyl-[2-(1H-indol-2-yl)ethyl]amino]methyl]phenyl]-N-methoxyprop-2-enamide

C23H27N3O3 — CID 88576453

IUPAC(E)-3-[4-[[2-hydroxyethyl-[2-(1H-indol-2-yl)ethyl]amino]methyl]phenyl]-N-methoxyprop-2-enamide
SMILESCONC(=O)/C=C/c1ccc(CN(CCO)CCc2cc3ccccc3[nH]2)cc1
InChIInChI=1S/C23H27N3O3/c1-29-25-23(28)11-10-18-6-8-19(9-7-18)17-26(14-15-27)13-12-21-16-20-4-2-3-5-22(20)24-21/h2-11,16,24,27H,12-15,17H2,1H3,(H,25,28)/b11-10+
InChIKeyGGRCUKRWWXUEKP-ZHACJKMWSA-N
MW393.49 g/mol
LogP2.90
Rot. Bonds10

About (E)-3-[4-[[2-hydroxyethyl-[2-(1H-indol-2-yl)ethyl]amino]methyl]phenyl]-N-methoxyprop-2-enamide

(E)-3-[4-[[2-hydroxyethyl-[2-(1H-indol-2-yl)ethyl]amino]methyl]phenyl]-N-methoxyprop-2-enamide (PubChem CID 88576453) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is (E)-3-[4-[[2-hydroxyethyl-[2-(1H-indol-2-yl)ethyl]amino]methyl]phenyl]-N-methoxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[[2-hydroxyethyl-[2-(1H-indol-2-yl)ethyl]amino]methyl]phenyl]-N-methoxyprop-2-enamide
PubChem CID88576453
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name(E)-3-[4-[[2-hydroxyethyl-[2-(1H-indol-2-yl)ethyl]amino]methyl]phenyl]-N-methoxyprop-2-enamide
SMILESCONC(=O)/C=C/c1ccc(CN(CCO)CCc2cc3ccccc3[nH]2)cc1
InChIInChI=1S/C23H27N3O3/c1-29-25-23(28)11-10-18-6-8-19(9-7-18)17-26(14-15-27)13-12-21-16-20-4-2-3-5-22(20)24-21/h2-11,16,24,27H,12-15,17H2,1H3,(H,25,28)/b11-10+
InChIKeyGGRCUKRWWXUEKP-ZHACJKMWSA-N
XLogP2.90
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide
CID 90853890
(E)-N-hydroxy-3-[4-[[2-hydroxyethyl(1H-indol-3-ylmethyl)amino]methyl]phenyl]prop-2-enamide
CID 20579430
methyl 3-[4-[[[4-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enoate
CID 71960369
amino (E)-3-[4-[4-(2-methyl-1H-indol-3-yl)butyl]phenyl]prop-2-enoate;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(2H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide
CID 158618039
2,3-dihydro-1H-pyrrole;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-4-yl)ethyl]amino]methyl]phenyl]prop-2-enamide
CID 144858680
dimethyl 2-(1H-indol-2-ylmethyl)propanedioate
CID 132519173
N-hydroxy-3-[1-[2-(1H-indol-2-yl)ethyl-(1H-pyrrol-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 76837918
(E)-N-hydroxy-3-[1-[2-hydroxyethyl-[2-(5-methoxy-1H-indol-2-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 58614122
(E)-3-[4-[[ethyl-[2-(1H-indol-4-yl)ethyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 118150331
(E)-3-[4-[[ethyl(3-phenylpropyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 20579472
methyl (2S)-2-[2-(1H-indol-2-yl)ethylamino]butanoate
CID 124625235
2-(1H-indol-2-yl)-N-methoxyethanamine
CID 154141059

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-hydroxyethyl-[2-(1H-indol-2-yl)ethyl]amino]methyl]phenyl]-N-methoxyprop-2-enamide?
The IUPAC name of (E)-3-[4-[[2-hydroxyethyl-[2-(1H-indol-2-yl)ethyl]amino]methyl]phenyl]-N-methoxyprop-2-enamide (CID 88576453) is (E)-3-[4-[[2-hydroxyethyl-[2-(1H-indol-2-yl)ethyl]amino]methyl]phenyl]-N-methoxyprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[[2-hydroxyethyl-[2-(1H-indol-2-yl)ethyl]amino]methyl]phenyl]-N-methoxyprop-2-enamide?
The canonical SMILES for (E)-3-[4-[[2-hydroxyethyl-[2-(1H-indol-2-yl)ethyl]amino]methyl]phenyl]-N-methoxyprop-2-enamide is CONC(=O)/C=C/c1ccc(CN(CCO)CCc2cc3ccccc3[nH]2)cc1.
What is the InChIKey of (E)-3-[4-[[2-hydroxyethyl-[2-(1H-indol-2-yl)ethyl]amino]methyl]phenyl]-N-methoxyprop-2-enamide?
The InChIKey is GGRCUKRWWXUEKP-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-29-25-23(28)11-10-18-6-8-19(9-7-18)17-26(14-15-27)13-12-21-16-20-4-2-3-5-22(20)24-21/h2-11,16,24,27H,12-15,17H2,1H3,(H,25,28)/b11-10+.
What are the key properties of (E)-3-[4-[[2-hydroxyethyl-[2-(1H-indol-2-yl)ethyl]amino]methyl]phenyl]-N-methoxyprop-2-enamide?
(E)-3-[4-[[2-hydroxyethyl-[2-(1H-indol-2-yl)ethyl]amino]methyl]phenyl]-N-methoxyprop-2-enamide has a molecular weight of 393.49 g/mol, XLogP of 2.90, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-hydroxyethyl-[2-(1H-indol-2-yl)ethyl]amino]methyl]phenyl]-N-methoxyprop-2-enamide is sourced from PubChem (CID 88576453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).