but-2-enedioic acid;1-(1H-indol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one

C19H19N3O5 — CID 70055679

IUPACbut-2-enedioic acid;1-(1H-indol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one
SMILESCc1[nH]cnc1CCC(=O)c1c[nH]c2ccccc12.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H15N3O.C4H4O4/c1-10-13(18-9-17-10)6-7-15(19)12-8-16-14-5-3-2-4-11(12)14;5-3(6)1-2-4(7)8/h2-5,8-9,16H,6-7H2,1H3,(H,17,18);1-2H,(H,5,6)(H,7,8)
InChIKeyAJZRRMYEPMLFNN-UHFFFAOYSA-N
MW369.38 g/mol
LogP2.73
Rot. Bonds6

About but-2-enedioic acid;1-(1H-indol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one

but-2-enedioic acid;1-(1H-indol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one (PubChem CID 70055679) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is but-2-enedioic acid;1-(1H-indol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one.

Molecular Properties

Compound Namebut-2-enedioic acid;1-(1H-indol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one
PubChem CID70055679
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Namebut-2-enedioic acid;1-(1H-indol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one
SMILESCc1[nH]cnc1CCC(=O)c1c[nH]c2ccccc12.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H15N3O.C4H4O4/c1-10-13(18-9-17-10)6-7-15(19)12-8-16-14-5-3-2-4-11(12)14;5-3(6)1-2-4(7)8/h2-5,8-9,16H,6-7H2,1H3,(H,17,18);1-2H,(H,5,6)(H,7,8)
InChIKeyAJZRRMYEPMLFNN-UHFFFAOYSA-N
XLogP2.73
TPSA136.14 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;1-(1H-indol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one?
The IUPAC name of but-2-enedioic acid;1-(1H-indol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one (CID 70055679) is but-2-enedioic acid;1-(1H-indol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one.
What is the SMILES notation for but-2-enedioic acid;1-(1H-indol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one?
The canonical SMILES for but-2-enedioic acid;1-(1H-indol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one is Cc1[nH]cnc1CCC(=O)c1c[nH]c2ccccc12.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;1-(1H-indol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one?
The InChIKey is AJZRRMYEPMLFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O.C4H4O4/c1-10-13(18-9-17-10)6-7-15(19)12-8-16-14-5-3-2-4-11(12)14;5-3(6)1-2-4(7)8/h2-5,8-9,16H,6-7H2,1H3,(H,17,18);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;1-(1H-indol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one?
but-2-enedioic acid;1-(1H-indol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one has a molecular weight of 369.38 g/mol, XLogP of 2.73, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;1-(1H-indol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one is sourced from PubChem (CID 70055679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).