3-[4-[[hydroxy-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enal

C20H20N2O2 — CID 173170317

IUPAC3-[4-[[hydroxy-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enal
SMILESO=CC=Cc1ccc(CN(O)CCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C20H20N2O2/c23-13-3-4-16-7-9-17(10-8-16)15-22(24)12-11-18-14-21-20-6-2-1-5-19(18)20/h1-10,13-14,21,24H,11-12,15H2
InChIKeyOXBWXLIVKBHTMM-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.81
Rot. Bonds7

About 3-[4-[[hydroxy-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enal

3-[4-[[hydroxy-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enal (PubChem CID 173170317) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-[4-[[hydroxy-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enal.

Molecular Properties

Compound Name3-[4-[[hydroxy-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enal
PubChem CID173170317
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name3-[4-[[hydroxy-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enal
SMILESO=CC=Cc1ccc(CN(O)CCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C20H20N2O2/c23-13-3-4-16-7-9-17(10-8-16)15-22(24)12-11-18-14-21-20-6-2-1-5-19(18)20/h1-10,13-14,21,24H,11-12,15H2
InChIKeyOXBWXLIVKBHTMM-UHFFFAOYSA-N
XLogP3.81
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[[2-(1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enal
CID 89259735
ethane;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide
CID 90853890
(E)-3-[4-[[acetyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 20579514
4-[2-(1H-indol-3-yl)ethyl-[[4-[(E)-4-methyl-3-oxopent-1-enyl]phenyl]methyl]amino]-N-methylbutanamide
CID 142124083
N-amino-N-[2-(1H-indol-3-yl)ethyl]hydroxylamine
CID 174771229
2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]ethanol
CID 59737412
2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-[2-(1H-indol-3-yl)ethyl]carbamate
CID 20579304
(E)-N-hydroxy-3-[4-[[2-hydroxyethyl(1H-indol-3-ylmethyl)amino]methyl]phenyl]prop-2-enamide
CID 20579430
N-[(3E)-4-[4-[[2-(1H-indol-3-yl)ethyl-(2-morpholin-4-ylethyl)amino]methyl]phenyl]buta-1,3-dien-2-yl]hydroxylamine
CID 89311643
methyl (E)-3-[4-[[2-(1H-indol-3-yl)ethyl-(oxan-4-yl)amino]methyl]phenyl]prop-2-enoate
CID 11122616
N-[2-(1H-indol-3-yl)ethyl]-3-phenyl-N-[(E)-3-phenylprop-2-enyl]propanamide
CID 42696141
2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-(cyclopropylmethyl)carbamate
CID 20579313

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[hydroxy-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enal?
The IUPAC name of 3-[4-[[hydroxy-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enal (CID 173170317) is 3-[4-[[hydroxy-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enal.
What is the SMILES notation for 3-[4-[[hydroxy-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enal?
The canonical SMILES for 3-[4-[[hydroxy-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enal is O=CC=Cc1ccc(CN(O)CCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of 3-[4-[[hydroxy-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enal?
The InChIKey is OXBWXLIVKBHTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c23-13-3-4-16-7-9-17(10-8-16)15-22(24)12-11-18-14-21-20-6-2-1-5-19(18)20/h1-10,13-14,21,24H,11-12,15H2.
What are the key properties of 3-[4-[[hydroxy-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enal?
3-[4-[[hydroxy-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enal has a molecular weight of 320.39 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[hydroxy-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enal is sourced from PubChem (CID 173170317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).