(E)-4-[1H-indol-3-ylmethyl(methyl)amino]but-2-enoic acid

C14H16N2O2 — CID 115237209

IUPAC(E)-4-[1H-indol-3-ylmethyl(methyl)amino]but-2-enoic acid
SMILESCN(C/C=C/C(=O)O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C14H16N2O2/c1-16(8-4-7-14(17)18)10-11-9-15-13-6-3-2-5-12(11)13/h2-7,9,15H,8,10H2,1H3,(H,17,18)/b7-4+
InChIKeyMABXLZDEHTYROX-QPJJXVBHSA-N
MW244.29 g/mol
LogP2.24
Rot. Bonds5

About (E)-4-[1H-indol-3-ylmethyl(methyl)amino]but-2-enoic acid

(E)-4-[1H-indol-3-ylmethyl(methyl)amino]but-2-enoic acid (PubChem CID 115237209) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is (E)-4-[1H-indol-3-ylmethyl(methyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[1H-indol-3-ylmethyl(methyl)amino]but-2-enoic acid
PubChem CID115237209
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name(E)-4-[1H-indol-3-ylmethyl(methyl)amino]but-2-enoic acid
SMILESCN(C/C=C/C(=O)O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C14H16N2O2/c1-16(8-4-7-14(17)18)10-11-9-15-13-6-3-2-5-12(11)13/h2-7,9,15H,8,10H2,1H3,(H,17,18)/b7-4+
InChIKeyMABXLZDEHTYROX-QPJJXVBHSA-N
XLogP2.24
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[1H-indol-3-ylmethyl(methyl)amino]acetamide
CID 115259992
3-[1H-indol-3-ylmethyl(methyl)amino]-2-methylpropanoic acid
CID 65067496
5-[1H-indol-3-ylmethyl(methyl)amino]pentanoic acid
CID 115219091
N-(1H-indol-3-ylmethyl)-N-methylpropan-1-amine
CID 142231865
(E)-but-2-enedioic acid;2-deuterio-2-(1H-indol-3-yl)-N,N-dimethylethanamine
CID 175846616
(E)-4-[1-benzothiophen-3-ylmethyl(methyl)amino]but-2-enoic acid
CID 115237240
(Z)-but-2-enedioic acid;N-[2-(1H-indol-3-yl)ethyl]propan-2-amine
CID 5380391
acetic acid;2-(1H-indol-3-yl)ethanamine
CID 57357905
N'-(1H-indol-3-ylmethyl)-N'-methyloxamide
CID 115191974
3-[1H-indol-3-ylmethyl(methyl)amino]cyclobutane-1-carboxylic acid
CID 117042973
(E)-but-2-enedioic acid;bis(N-ethyl-2-(1H-indol-3-yl)ethanamine)
CID 172871952
N'-(1H-indol-3-ylmethyl)-N'-methyl-N-propan-2-ylethane-1,2-diamine
CID 113409137

Frequently Asked Questions

What is the IUPAC name of (E)-4-[1H-indol-3-ylmethyl(methyl)amino]but-2-enoic acid?
The IUPAC name of (E)-4-[1H-indol-3-ylmethyl(methyl)amino]but-2-enoic acid (CID 115237209) is (E)-4-[1H-indol-3-ylmethyl(methyl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[1H-indol-3-ylmethyl(methyl)amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[1H-indol-3-ylmethyl(methyl)amino]but-2-enoic acid is CN(C/C=C/C(=O)O)Cc1c[nH]c2ccccc12.
What is the InChIKey of (E)-4-[1H-indol-3-ylmethyl(methyl)amino]but-2-enoic acid?
The InChIKey is MABXLZDEHTYROX-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-16(8-4-7-14(17)18)10-11-9-15-13-6-3-2-5-12(11)13/h2-7,9,15H,8,10H2,1H3,(H,17,18)/b7-4+.
What are the key properties of (E)-4-[1H-indol-3-ylmethyl(methyl)amino]but-2-enoic acid?
(E)-4-[1H-indol-3-ylmethyl(methyl)amino]but-2-enoic acid has a molecular weight of 244.29 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[1H-indol-3-ylmethyl(methyl)amino]but-2-enoic acid is sourced from PubChem (CID 115237209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).