(E)-but-2-enedioic acid;2-(4-fluoroindol-1-yl)-N,N-dimethylethanamine

C16H19FN2O4 — CID 155555331

IUPAC(E)-but-2-enedioic acid;2-(4-fluoroindol-1-yl)-N,N-dimethylethanamine
SMILESCN(C)CCn1ccc2c(F)cccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C12H15FN2.C4H4O4/c1-14(2)8-9-15-7-6-10-11(13)4-3-5-12(10)15;5-3(6)1-2-4(7)8/h3-7H,8-9H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQQBDNXYBZKYRDA-WLHGVMLRSA-N
MW322.34 g/mol
LogP2.05
Rot. Bonds5

About (E)-but-2-enedioic acid;2-(4-fluoroindol-1-yl)-N,N-dimethylethanamine

(E)-but-2-enedioic acid;2-(4-fluoroindol-1-yl)-N,N-dimethylethanamine (PubChem CID 155555331) has the molecular formula C16H19FN2O4 and a molecular weight of 322.34 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-(4-fluoroindol-1-yl)-N,N-dimethylethanamine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-(4-fluoroindol-1-yl)-N,N-dimethylethanamine
PubChem CID155555331
Molecular FormulaC16H19FN2O4
Molecular Weight322.34 g/mol
Exact Mass322.13
IUPAC Name(E)-but-2-enedioic acid;2-(4-fluoroindol-1-yl)-N,N-dimethylethanamine
SMILESCN(C)CCn1ccc2c(F)cccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C12H15FN2.C4H4O4/c1-14(2)8-9-15-7-6-10-11(13)4-3-5-12(10)15;5-3(6)1-2-4(7)8/h3-7H,8-9H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQQBDNXYBZKYRDA-WLHGVMLRSA-N
XLogP2.05
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 52.05
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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Related Compounds

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(3E)-4-(1-methyl-1H-indol-3-yl)but-3-en-2-one
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CID 60196335
N,N-Diethyl-1H-indole-1-ethanamine
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CID 713878

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-(4-fluoroindol-1-yl)-N,N-dimethylethanamine?
The IUPAC name of (E)-but-2-enedioic acid;2-(4-fluoroindol-1-yl)-N,N-dimethylethanamine (CID 155555331) is (E)-but-2-enedioic acid;2-(4-fluoroindol-1-yl)-N,N-dimethylethanamine.
What is the SMILES notation for (E)-but-2-enedioic acid;2-(4-fluoroindol-1-yl)-N,N-dimethylethanamine?
The canonical SMILES for (E)-but-2-enedioic acid;2-(4-fluoroindol-1-yl)-N,N-dimethylethanamine is CN(C)CCn1ccc2c(F)cccc21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-(4-fluoroindol-1-yl)-N,N-dimethylethanamine?
The InChIKey is QQBDNXYBZKYRDA-WLHGVMLRSA-N. The full InChI is InChI=1S/C12H15FN2.C4H4O4/c1-14(2)8-9-15-7-6-10-11(13)4-3-5-12(10)15;5-3(6)1-2-4(7)8/h3-7H,8-9H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-(4-fluoroindol-1-yl)-N,N-dimethylethanamine?
(E)-but-2-enedioic acid;2-(4-fluoroindol-1-yl)-N,N-dimethylethanamine has a molecular weight of 322.34 g/mol, XLogP of 2.05, 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-(4-fluoroindol-1-yl)-N,N-dimethylethanamine is sourced from PubChem (CID 155555331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).