bis[1-(5-fluoro-1-methylindol-3-yl)-3-(1H-imidazol-5-yl)-2-oxopropyl] (Z)-but-2-enedioate

C34H28F2N6O6 — CID 70042705

IUPACbis[1-(5-fluoro-1-methylindol-3-yl)-3-(1H-imidazol-5-yl)-2-oxopropyl] (Z)-but-2-enedioate
SMILESCn1cc(C(OC(=O)/C=C\C(=O)OC(C(=O)Cc2cnc[nH]2)c2cn(C)c3ccc(F)cc23)C(=O)Cc2cnc[nH]2)c2cc(F)ccc21
InChIInChI=1S/C34H28F2N6O6/c1-41-15-25(23-9-19(35)3-5-27(23)41)33(29(43)11-21-13-37-17-39-21)47-31(45)7-8-32(46)48-34(30(44)12-22-14-38-18-40-22)26-16-42(2)28-6-4-20(36)10-24(26)28/h3-10,13-18,33-34H,11-12H2,1-2H3,(H,37,39)(H,38,40)/b8-7-
InChIKeyYUWRHWNHONJAHO-FPLPWBNLSA-N
MW654.63 g/mol
LogP4.44
Rot. Bonds12

About bis[1-(5-fluoro-1-methylindol-3-yl)-3-(1H-imidazol-5-yl)-2-oxopropyl] (Z)-but-2-enedioate

bis[1-(5-fluoro-1-methylindol-3-yl)-3-(1H-imidazol-5-yl)-2-oxopropyl] (Z)-but-2-enedioate (PubChem CID 70042705) has the molecular formula C34H28F2N6O6 and a molecular weight of 654.63 g/mol. Its IUPAC name is bis[1-(5-fluoro-1-methylindol-3-yl)-3-(1H-imidazol-5-yl)-2-oxopropyl] (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis[1-(5-fluoro-1-methylindol-3-yl)-3-(1H-imidazol-5-yl)-2-oxopropyl] (Z)-but-2-enedioate
PubChem CID70042705
Molecular FormulaC34H28F2N6O6
Molecular Weight654.63 g/mol
Exact Mass654.20
IUPAC Namebis[1-(5-fluoro-1-methylindol-3-yl)-3-(1H-imidazol-5-yl)-2-oxopropyl] (Z)-but-2-enedioate
SMILESCn1cc(C(OC(=O)/C=C\C(=O)OC(C(=O)Cc2cnc[nH]2)c2cn(C)c3ccc(F)cc23)C(=O)Cc2cnc[nH]2)c2cc(F)ccc21
InChIInChI=1S/C34H28F2N6O6/c1-41-15-25(23-9-19(35)3-5-27(23)41)33(29(43)11-21-13-37-17-39-21)47-31(45)7-8-32(46)48-34(30(44)12-22-14-38-18-40-22)26-16-42(2)28-6-4-20(36)10-24(26)28/h3-10,13-18,33-34H,11-12H2,1-2H3,(H,37,39)(H,38,40)/b8-7-
InChIKeyYUWRHWNHONJAHO-FPLPWBNLSA-N
XLogP4.44
TPSA153.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.63
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 bis[1-(5-fluoro-1-methylindol-3-yl)-3-(1H-imidazol-5-yl)-2-oxopropyl] (Z)-but-2-enedioate?
The IUPAC name of bis[1-(5-fluoro-1-methylindol-3-yl)-3-(1H-imidazol-5-yl)-2-oxopropyl] (Z)-but-2-enedioate (CID 70042705) is bis[1-(5-fluoro-1-methylindol-3-yl)-3-(1H-imidazol-5-yl)-2-oxopropyl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[1-(5-fluoro-1-methylindol-3-yl)-3-(1H-imidazol-5-yl)-2-oxopropyl] (Z)-but-2-enedioate?
The canonical SMILES for bis[1-(5-fluoro-1-methylindol-3-yl)-3-(1H-imidazol-5-yl)-2-oxopropyl] (Z)-but-2-enedioate is Cn1cc(C(OC(=O)/C=C\C(=O)OC(C(=O)Cc2cnc[nH]2)c2cn(C)c3ccc(F)cc23)C(=O)Cc2cnc[nH]2)c2cc(F)ccc21.
What is the InChIKey of bis[1-(5-fluoro-1-methylindol-3-yl)-3-(1H-imidazol-5-yl)-2-oxopropyl] (Z)-but-2-enedioate?
The InChIKey is YUWRHWNHONJAHO-FPLPWBNLSA-N. The full InChI is InChI=1S/C34H28F2N6O6/c1-41-15-25(23-9-19(35)3-5-27(23)41)33(29(43)11-21-13-37-17-39-21)47-31(45)7-8-32(46)48-34(30(44)12-22-14-38-18-40-22)26-16-42(2)28-6-4-20(36)10-24(26)28/h3-10,13-18,33-34H,11-12H2,1-2H3,(H,37,39)(H,38,40)/b8-7-.
What are the key properties of bis[1-(5-fluoro-1-methylindol-3-yl)-3-(1H-imidazol-5-yl)-2-oxopropyl] (Z)-but-2-enedioate?
bis[1-(5-fluoro-1-methylindol-3-yl)-3-(1H-imidazol-5-yl)-2-oxopropyl] (Z)-but-2-enedioate has a molecular weight of 654.63 g/mol, XLogP of 4.44, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(5-fluoro-1-methylindol-3-yl)-3-(1H-imidazol-5-yl)-2-oxopropyl] (Z)-but-2-enedioate is sourced from PubChem (CID 70042705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).