(E)-but-2-enedioic acid;2-(7-methoxyindol-1-yl)-N,N-dimethylethanamine

C17H22N2O5 — CID 155527381

IUPAC(E)-but-2-enedioic acid;2-(7-methoxyindol-1-yl)-N,N-dimethylethanamine
SMILESCOc1cccc2ccn(CCN(C)C)c12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C13H18N2O.C4H4O4/c1-14(2)9-10-15-8-7-11-5-4-6-12(16-3)13(11)15;5-3(6)1-2-4(7)8/h4-8H,9-10H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeySPNQCEAJUVSITN-WLHGVMLRSA-N
MW334.37 g/mol
LogP1.92
Rot. Bonds6

About (E)-but-2-enedioic acid;2-(7-methoxyindol-1-yl)-N,N-dimethylethanamine

(E)-but-2-enedioic acid;2-(7-methoxyindol-1-yl)-N,N-dimethylethanamine (PubChem CID 155527381) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-(7-methoxyindol-1-yl)-N,N-dimethylethanamine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-(7-methoxyindol-1-yl)-N,N-dimethylethanamine
PubChem CID155527381
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name(E)-but-2-enedioic acid;2-(7-methoxyindol-1-yl)-N,N-dimethylethanamine
SMILESCOc1cccc2ccn(CCN(C)C)c12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C13H18N2O.C4H4O4/c1-14(2)9-10-15-8-7-11-5-4-6-12(16-3)13(11)15;5-3(6)1-2-4(7)8/h4-8H,9-10H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeySPNQCEAJUVSITN-WLHGVMLRSA-N
XLogP1.92
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(7-methoxyindol-1-yl)-N,N-dimethylethanamine?
The IUPAC name of (E)-but-2-enedioic acid;2-(7-methoxyindol-1-yl)-N,N-dimethylethanamine (CID 155527381) is (E)-but-2-enedioic acid;2-(7-methoxyindol-1-yl)-N,N-dimethylethanamine.
What is the SMILES notation for (E)-but-2-enedioic acid;2-(7-methoxyindol-1-yl)-N,N-dimethylethanamine?
The canonical SMILES for (E)-but-2-enedioic acid;2-(7-methoxyindol-1-yl)-N,N-dimethylethanamine is COc1cccc2ccn(CCN(C)C)c12.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-(7-methoxyindol-1-yl)-N,N-dimethylethanamine?
The InChIKey is SPNQCEAJUVSITN-WLHGVMLRSA-N. The full InChI is InChI=1S/C13H18N2O.C4H4O4/c1-14(2)9-10-15-8-7-11-5-4-6-12(16-3)13(11)15;5-3(6)1-2-4(7)8/h4-8H,9-10H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-(7-methoxyindol-1-yl)-N,N-dimethylethanamine?
(E)-but-2-enedioic acid;2-(7-methoxyindol-1-yl)-N,N-dimethylethanamine has a molecular weight of 334.37 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-(7-methoxyindol-1-yl)-N,N-dimethylethanamine is sourced from PubChem (CID 155527381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).