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

C21H23N3O5 — CID 70042617

IUPAC(Z)-but-2-enedioic acid;1-(1,5-dimethylindol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one
SMILESCc1ccc2c(c1)c(C(=O)CCc1nc[nH]c1C)cn2C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H19N3O.C4H4O4/c1-11-4-6-16-13(8-11)14(9-20(16)3)17(21)7-5-15-12(2)18-10-19-15;5-3(6)1-2-4(7)8/h4,6,8-10H,5,7H2,1-3H3,(H,18,19);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyRASSDWCHXMINKU-BTJKTKAUSA-N
MW397.43 g/mol
LogP3.05
Rot. Bonds6

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

(Z)-but-2-enedioic acid;1-(1,5-dimethylindol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one (PubChem CID 70042617) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-(1,5-dimethylindol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-(1,5-dimethylindol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one
PubChem CID70042617
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name(Z)-but-2-enedioic acid;1-(1,5-dimethylindol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one
SMILESCc1ccc2c(c1)c(C(=O)CCc1nc[nH]c1C)cn2C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H19N3O.C4H4O4/c1-11-4-6-16-13(8-11)14(9-20(16)3)17(21)7-5-15-12(2)18-10-19-15;5-3(6)1-2-4(7)8/h4,6,8-10H,5,7H2,1-3H3,(H,18,19);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyRASSDWCHXMINKU-BTJKTKAUSA-N
XLogP3.05
TPSA125.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.05
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;1-(1,5-dimethylindol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one?
The IUPAC name of (Z)-but-2-enedioic acid;1-(1,5-dimethylindol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one (CID 70042617) is (Z)-but-2-enedioic acid;1-(1,5-dimethylindol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-(1,5-dimethylindol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one?
The canonical SMILES for (Z)-but-2-enedioic acid;1-(1,5-dimethylindol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one is Cc1ccc2c(c1)c(C(=O)CCc1nc[nH]c1C)cn2C.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-(1,5-dimethylindol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one?
The InChIKey is RASSDWCHXMINKU-BTJKTKAUSA-N. The full InChI is InChI=1S/C17H19N3O.C4H4O4/c1-11-4-6-16-13(8-11)14(9-20(16)3)17(21)7-5-15-12(2)18-10-19-15;5-3(6)1-2-4(7)8/h4,6,8-10H,5,7H2,1-3H3,(H,18,19);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-(1,5-dimethylindol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one?
(Z)-but-2-enedioic acid;1-(1,5-dimethylindol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one has a molecular weight of 397.43 g/mol, XLogP of 3.05, 6 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;1-(1,5-dimethylindol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one is sourced from PubChem (CID 70042617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).