(E)-4-hydroxy-4-oxobut-2-enoate;2-(5-methoxy-1H-indol-3-yl)ethylazanium

C15H18N2O5 — CID 172575687

IUPAC(E)-4-hydroxy-4-oxobut-2-enoate;2-(5-methoxy-1H-indol-3-yl)ethylazanium
SMILESCOc1ccc2[nH]cc(CC[NH3+])c2c1.O=C([O-])/C=C/C(=O)O
InChIInChI=1S/C11H14N2O.C4H4O4/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11;5-3(6)1-2-4(7)8/h2-3,6-7,13H,4-5,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyXSFMPYDOHNPOAU-WLHGVMLRSA-N
MW306.32 g/mol
LogP-0.66
Rot. Bonds5

About (E)-4-hydroxy-4-oxobut-2-enoate;2-(5-methoxy-1H-indol-3-yl)ethylazanium

(E)-4-hydroxy-4-oxobut-2-enoate;2-(5-methoxy-1H-indol-3-yl)ethylazanium (PubChem CID 172575687) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is (E)-4-hydroxy-4-oxobut-2-enoate;2-(5-methoxy-1H-indol-3-yl)ethylazanium.

Molecular Properties

Compound Name(E)-4-hydroxy-4-oxobut-2-enoate;2-(5-methoxy-1H-indol-3-yl)ethylazanium
PubChem CID172575687
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name(E)-4-hydroxy-4-oxobut-2-enoate;2-(5-methoxy-1H-indol-3-yl)ethylazanium
SMILESCOc1ccc2[nH]cc(CC[NH3+])c2c1.O=C([O-])/C=C/C(=O)O
InChIInChI=1S/C11H14N2O.C4H4O4/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11;5-3(6)1-2-4(7)8/h2-3,6-7,13H,4-5,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyXSFMPYDOHNPOAU-WLHGVMLRSA-N
XLogP-0.66
TPSA130.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-benzoyloxy-1H-indol-3-yl)ethylazanium acetate
CID 29114
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N-methylacetamide
CID 22367215
N-hydroxy-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 22144617
potassium;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;hydroxide
CID 174776187
N-[(5-methoxy-1H-indol-3-yl)methyl]acetamide
CID 71554009
2-[5-(pyridine-4-carbonyloxy)-1H-indol-3-yl]ethylazanium acetate
CID 29685
4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide;2,3-dihydroxybutanedioate
CID 23619192
6-hydroxy-6-oxohexanoate;2-(5-propanoyloxy-1H-indol-3-yl)ethylazanium
CID 29712
4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide
CID 26652
2-(5-methoxy-1H-indol-3-yl)-N-propan-2-ylacetamide
CID 110847876
icosa-2,4,6,8,10-pentaenoic acid;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 87408458
2-[5-[3-[[3-(2-azaniumylethyl)-1H-indol-5-yl]oxycarbonyl]benzoyl]oxy-1H-indol-3-yl]ethylazanium
CID 7037773

Frequently Asked Questions

What is the IUPAC name of (E)-4-hydroxy-4-oxobut-2-enoate;2-(5-methoxy-1H-indol-3-yl)ethylazanium?
The IUPAC name of (E)-4-hydroxy-4-oxobut-2-enoate;2-(5-methoxy-1H-indol-3-yl)ethylazanium (CID 172575687) is (E)-4-hydroxy-4-oxobut-2-enoate;2-(5-methoxy-1H-indol-3-yl)ethylazanium.
What is the SMILES notation for (E)-4-hydroxy-4-oxobut-2-enoate;2-(5-methoxy-1H-indol-3-yl)ethylazanium?
The canonical SMILES for (E)-4-hydroxy-4-oxobut-2-enoate;2-(5-methoxy-1H-indol-3-yl)ethylazanium is COc1ccc2[nH]cc(CC[NH3+])c2c1.O=C([O-])/C=C/C(=O)O.
What is the InChIKey of (E)-4-hydroxy-4-oxobut-2-enoate;2-(5-methoxy-1H-indol-3-yl)ethylazanium?
The InChIKey is XSFMPYDOHNPOAU-WLHGVMLRSA-N. The full InChI is InChI=1S/C11H14N2O.C4H4O4/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11;5-3(6)1-2-4(7)8/h2-3,6-7,13H,4-5,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-4-hydroxy-4-oxobut-2-enoate;2-(5-methoxy-1H-indol-3-yl)ethylazanium?
(E)-4-hydroxy-4-oxobut-2-enoate;2-(5-methoxy-1H-indol-3-yl)ethylazanium has a molecular weight of 306.32 g/mol, XLogP of -0.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-hydroxy-4-oxobut-2-enoate;2-(5-methoxy-1H-indol-3-yl)ethylazanium is sourced from PubChem (CID 172575687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).