(E)-4-(methylamino)-4-(1-methylindol-3-yl)but-2-enoic acid

C14H16N2O2 — CID 116956323

IUPAC(E)-4-(methylamino)-4-(1-methylindol-3-yl)but-2-enoic acid
SMILESCNC(/C=C/C(=O)O)c1cn(C)c2ccccc12
InChIInChI=1S/C14H16N2O2/c1-15-12(7-8-14(17)18)11-9-16(2)13-6-4-3-5-10(11)13/h3-9,12,15H,1-2H3,(H,17,18)/b8-7+
InChIKeyBWMPZSVUVFDKCY-BQYQJAHWSA-N
MW244.29 g/mol
LogP2.08
Rot. Bonds4

About (E)-4-(methylamino)-4-(1-methylindol-3-yl)but-2-enoic acid

(E)-4-(methylamino)-4-(1-methylindol-3-yl)but-2-enoic acid (PubChem CID 116956323) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is (E)-4-(methylamino)-4-(1-methylindol-3-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(methylamino)-4-(1-methylindol-3-yl)but-2-enoic acid
PubChem CID116956323
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name(E)-4-(methylamino)-4-(1-methylindol-3-yl)but-2-enoic acid
SMILESCNC(/C=C/C(=O)O)c1cn(C)c2ccccc12
InChIInChI=1S/C14H16N2O2/c1-15-12(7-8-14(17)18)11-9-16(2)13-6-4-3-5-10(11)13/h3-9,12,15H,1-2H3,(H,17,18)/b8-7+
InChIKeyBWMPZSVUVFDKCY-BQYQJAHWSA-N
XLogP2.08
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-(methylamino)-4-(1-methylindol-3-yl)but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-hydroxy-3-(1-methylindol-3-yl)propanoic acid
CID 130117642
(2R)-2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 71052009
1-(methylamino)-1-(1-methylindol-3-yl)propan-2-ol
CID 116859440
(E)-N-[(2R)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]-3-phenylprop-2-enamide
CID 97414006
methyl 2-(1-methylindol-3-yl)propanoate
CID 11117483
acetic acid;2-(1-methylindol-3-yl)-2-phenylethanamine
CID 75539416
methyl 4-(methylamino)-4-(1-methylindol-3-yl)butanoate
CID 116955537
1-methyl-3-propan-2-ylindole
CID 10942942
(1R)-2-amino-1-(1-methylindol-3-yl)ethanol
CID 39238214
1-[(2S)-2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-3-ethylurea
CID 95982226
2-methoxy-2-(1-methylindol-3-yl)acetaldehyde
CID 112709875
2-(1-methylindol-3-yl)butanal
CID 112709860

Frequently Asked Questions

What is the IUPAC name of (E)-4-(methylamino)-4-(1-methylindol-3-yl)but-2-enoic acid?
The IUPAC name of (E)-4-(methylamino)-4-(1-methylindol-3-yl)but-2-enoic acid (CID 116956323) is (E)-4-(methylamino)-4-(1-methylindol-3-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(methylamino)-4-(1-methylindol-3-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-(methylamino)-4-(1-methylindol-3-yl)but-2-enoic acid is CNC(/C=C/C(=O)O)c1cn(C)c2ccccc12.
What is the InChIKey of (E)-4-(methylamino)-4-(1-methylindol-3-yl)but-2-enoic acid?
The InChIKey is BWMPZSVUVFDKCY-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-15-12(7-8-14(17)18)11-9-16(2)13-6-4-3-5-10(11)13/h3-9,12,15H,1-2H3,(H,17,18)/b8-7+.
What are the key properties of (E)-4-(methylamino)-4-(1-methylindol-3-yl)but-2-enoic acid?
(E)-4-(methylamino)-4-(1-methylindol-3-yl)but-2-enoic acid has a molecular weight of 244.29 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(methylamino)-4-(1-methylindol-3-yl)but-2-enoic acid is sourced from PubChem (CID 116956323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).