(E)-but-2-enedioic acid;2-indol-1-yl-N,N-dimethylethanamine

C16H20N2O4 — CID 155522411

IUPAC(E)-but-2-enedioic acid;2-indol-1-yl-N,N-dimethylethanamine
SMILESCN(C)CCn1ccc2ccccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C12H16N2.C4H4O4/c1-13(2)9-10-14-8-7-11-5-3-4-6-12(11)14;5-3(6)1-2-4(7)8/h3-8H,9-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyDESJTAXZJMKVFV-WLHGVMLRSA-N
MW304.35 g/mol
LogP1.91
Rot. Bonds5

About (E)-but-2-enedioic acid;2-indol-1-yl-N,N-dimethylethanamine

(E)-but-2-enedioic acid;2-indol-1-yl-N,N-dimethylethanamine (PubChem CID 155522411) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-indol-1-yl-N,N-dimethylethanamine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-indol-1-yl-N,N-dimethylethanamine
PubChem CID155522411
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name(E)-but-2-enedioic acid;2-indol-1-yl-N,N-dimethylethanamine
SMILESCN(C)CCn1ccc2ccccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C12H16N2.C4H4O4/c1-13(2)9-10-14-8-7-11-5-3-4-6-12(11)14;5-3(6)1-2-4(7)8/h3-8H,9-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyDESJTAXZJMKVFV-WLHGVMLRSA-N
XLogP1.91
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-indol-1-yl-N,N-dimethylethanamine?
The IUPAC name of (E)-but-2-enedioic acid;2-indol-1-yl-N,N-dimethylethanamine (CID 155522411) is (E)-but-2-enedioic acid;2-indol-1-yl-N,N-dimethylethanamine.
What is the SMILES notation for (E)-but-2-enedioic acid;2-indol-1-yl-N,N-dimethylethanamine?
The canonical SMILES for (E)-but-2-enedioic acid;2-indol-1-yl-N,N-dimethylethanamine is CN(C)CCn1ccc2ccccc21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-indol-1-yl-N,N-dimethylethanamine?
The InChIKey is DESJTAXZJMKVFV-WLHGVMLRSA-N. The full InChI is InChI=1S/C12H16N2.C4H4O4/c1-13(2)9-10-14-8-7-11-5-3-4-6-12(11)14;5-3(6)1-2-4(7)8/h3-8H,9-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-indol-1-yl-N,N-dimethylethanamine?
(E)-but-2-enedioic acid;2-indol-1-yl-N,N-dimethylethanamine has a molecular weight of 304.35 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-indol-1-yl-N,N-dimethylethanamine is sourced from PubChem (CID 155522411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).