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

C22H25N3O5 — CID 70056235

IUPAC(Z)-but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-propan-2-ylindol-3-yl)propan-1-one
SMILESCc1[nH]cnc1CCC(=O)c1cn(C(C)C)c2ccccc12.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H21N3O.C4H4O4/c1-12(2)21-10-15(14-6-4-5-7-17(14)21)18(22)9-8-16-13(3)19-11-20-16;5-3(6)1-2-4(7)8/h4-7,10-12H,8-9H2,1-3H3,(H,19,20);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyRJJLZUDZBUZAJN-BTJKTKAUSA-N
MW411.46 g/mol
LogP3.78
Rot. Bonds7

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

(Z)-but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-propan-2-ylindol-3-yl)propan-1-one (PubChem CID 70056235) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-propan-2-ylindol-3-yl)propan-1-one.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-propan-2-ylindol-3-yl)propan-1-one
PubChem CID70056235
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name(Z)-but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-propan-2-ylindol-3-yl)propan-1-one
SMILESCc1[nH]cnc1CCC(=O)c1cn(C(C)C)c2ccccc12.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H21N3O.C4H4O4/c1-12(2)21-10-15(14-6-4-5-7-17(14)21)18(22)9-8-16-13(3)19-11-20-16;5-3(6)1-2-4(7)8/h4-7,10-12H,8-9H2,1-3H3,(H,19,20);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyRJJLZUDZBUZAJN-BTJKTKAUSA-N
XLogP3.78
TPSA125.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.78
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 (Z)-but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-propan-2-ylindol-3-yl)propan-1-one?
The IUPAC name of (Z)-but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-propan-2-ylindol-3-yl)propan-1-one (CID 70056235) is (Z)-but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-propan-2-ylindol-3-yl)propan-1-one.
What is the SMILES notation for (Z)-but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-propan-2-ylindol-3-yl)propan-1-one?
The canonical SMILES for (Z)-but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-propan-2-ylindol-3-yl)propan-1-one is Cc1[nH]cnc1CCC(=O)c1cn(C(C)C)c2ccccc12.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-propan-2-ylindol-3-yl)propan-1-one?
The InChIKey is RJJLZUDZBUZAJN-BTJKTKAUSA-N. The full InChI is InChI=1S/C18H21N3O.C4H4O4/c1-12(2)21-10-15(14-6-4-5-7-17(14)21)18(22)9-8-16-13(3)19-11-20-16;5-3(6)1-2-4(7)8/h4-7,10-12H,8-9H2,1-3H3,(H,19,20);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-propan-2-ylindol-3-yl)propan-1-one?
(Z)-but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-propan-2-ylindol-3-yl)propan-1-one has a molecular weight of 411.46 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-propan-2-ylindol-3-yl)propan-1-one is sourced from PubChem (CID 70056235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).