(E)-but-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-yl)-1-methyl-2,3-dihydroindole

C16H19N3O4 — CID 19861174

IUPAC(E)-but-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-yl)-1-methyl-2,3-dihydroindole
SMILESCN1c2ccccc2CC1C1=NCCN1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C12H15N3.C4H4O4/c1-15-10-5-3-2-4-9(10)8-11(15)12-13-6-7-14-12;5-3(6)1-2-4(7)8/h2-5,11H,6-8H2,1H3,(H,13,14);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyJSDIUEDEFBNLLJ-WLHGVMLRSA-N
MW317.35 g/mol
LogP0.76
Rot. Bonds3

About (E)-but-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-yl)-1-methyl-2,3-dihydroindole

(E)-but-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-yl)-1-methyl-2,3-dihydroindole (PubChem CID 19861174) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-yl)-1-methyl-2,3-dihydroindole.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-yl)-1-methyl-2,3-dihydroindole
PubChem CID19861174
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name(E)-but-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-yl)-1-methyl-2,3-dihydroindole
SMILESCN1c2ccccc2CC1C1=NCCN1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C12H15N3.C4H4O4/c1-15-10-5-3-2-4-9(10)8-11(15)12-13-6-7-14-12;5-3(6)1-2-4(7)8/h2-5,11H,6-8H2,1H3,(H,13,14);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyJSDIUEDEFBNLLJ-WLHGVMLRSA-N
XLogP0.76
TPSA102.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 50.76
H-Bond Donors ≤ 53
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-(4,5-dihydro-1H-imidazol-2-yl)-1-methyl-2,3-dihydroindole?
The IUPAC name of (E)-but-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-yl)-1-methyl-2,3-dihydroindole (CID 19861174) is (E)-but-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-yl)-1-methyl-2,3-dihydroindole.
What is the SMILES notation for (E)-but-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-yl)-1-methyl-2,3-dihydroindole?
The canonical SMILES for (E)-but-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-yl)-1-methyl-2,3-dihydroindole is CN1c2ccccc2CC1C1=NCCN1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-yl)-1-methyl-2,3-dihydroindole?
The InChIKey is JSDIUEDEFBNLLJ-WLHGVMLRSA-N. The full InChI is InChI=1S/C12H15N3.C4H4O4/c1-15-10-5-3-2-4-9(10)8-11(15)12-13-6-7-14-12;5-3(6)1-2-4(7)8/h2-5,11H,6-8H2,1H3,(H,13,14);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-yl)-1-methyl-2,3-dihydroindole?
(E)-but-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-yl)-1-methyl-2,3-dihydroindole has a molecular weight of 317.35 g/mol, XLogP of 0.76, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-yl)-1-methyl-2,3-dihydroindole is sourced from PubChem (CID 19861174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).