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

C20H20N2O — CID 89259735

IUPAC(E)-3-[4-[[2-(1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enal
SMILESO=C/C=C/c1ccc(CNCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C20H20N2O/c23-13-3-4-16-7-9-17(10-8-16)14-21-12-11-18-15-22-20-6-2-1-5-19(18)20/h1-10,13,15,21-22H,11-12,14H2/b4-3+
InChIKeyWMETXYJQPTYFRX-ONEGZZNKSA-N
MW304.39 g/mol
LogP3.71
Rot. Bonds7

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

(E)-3-[4-[[2-(1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enal (PubChem CID 89259735) has the molecular formula C20H20N2O and a molecular weight of 304.39 g/mol. Its IUPAC name is (E)-3-[4-[[2-(1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[4-[[2-(1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enal
PubChem CID89259735
Molecular FormulaC20H20N2O
Molecular Weight304.39 g/mol
Exact Mass304.16
IUPAC Name(E)-3-[4-[[2-(1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enal
SMILESO=C/C=C/c1ccc(CNCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C20H20N2O/c23-13-3-4-16-7-9-17(10-8-16)14-21-12-11-18-15-22-20-6-2-1-5-19(18)20/h1-10,13,15,21-22H,11-12,14H2/b4-3+
InChIKeyWMETXYJQPTYFRX-ONEGZZNKSA-N
XLogP3.71
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

N-benzyl-2-(1H-indol-3-yl)ethanamine;oxalic acid
CID 17367556
3-[4-[[hydroxy-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enal
CID 173170317
2-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine;hydrobromide
CID 75531299
2-(1H-indol-3-yl)-N-(1H-pyrrol-3-ylmethyl)ethanamine
CID 66407834
2-(1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine;oxalic acid
CID 17053042
3-[[2-(1H-indol-3-yl)ethylamino]methyl]benzenesulfonamide
CID 141103412
2-(1H-indol-3-yl)-N-(1H-indol-4-ylmethyl)ethanamine
CID 17221038
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(1H-indol-3-yl)ethanamine
CID 28781264
2-(1H-indol-3-yl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine
CID 17054413
3-[(4-fluorophenyl)methylamino]-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 109021183
5-[4-[[2-(1H-indol-3-yl)ethylamino]methyl]phenyl]thiophene-2-carboxylic acid
CID 69094666
(E)-3-[5-[2-(1H-indol-3-yl)ethylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enal
CID 155703924

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-(1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enal?
The IUPAC name of (E)-3-[4-[[2-(1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enal (CID 89259735) is (E)-3-[4-[[2-(1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enal.
What is the SMILES notation for (E)-3-[4-[[2-(1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enal?
The canonical SMILES for (E)-3-[4-[[2-(1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enal is O=C/C=C/c1ccc(CNCCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of (E)-3-[4-[[2-(1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enal?
The InChIKey is WMETXYJQPTYFRX-ONEGZZNKSA-N. The full InChI is InChI=1S/C20H20N2O/c23-13-3-4-16-7-9-17(10-8-16)14-21-12-11-18-15-22-20-6-2-1-5-19(18)20/h1-10,13,15,21-22H,11-12,14H2/b4-3+.
What are the key properties of (E)-3-[4-[[2-(1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enal?
(E)-3-[4-[[2-(1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enal has a molecular weight of 304.39 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-(1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enal is sourced from PubChem (CID 89259735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).