bis[(2R)-2-amino-1-(5-fluoroindol-1-yl)propan-2-yl] (E)-but-2-enedioate

C26H26F2N4O4 — CID 67737578

IUPACbis[(2R)-2-amino-1-(5-fluoroindol-1-yl)propan-2-yl] (E)-but-2-enedioate
SMILESC[C@](N)(Cn1ccc2cc(F)ccc21)OC(=O)/C=C/C(=O)O[C@@](C)(N)Cn1ccc2cc(F)ccc21
InChIInChI=1S/C26H26F2N4O4/c1-25(29,15-31-11-9-17-13-19(27)3-5-21(17)31)35-23(33)7-8-24(34)36-26(2,30)16-32-12-10-18-14-20(28)4-6-22(18)32/h3-14H,15-16,29-30H2,1-2H3/b8-7+/t25-,26-/m1/s1
InChIKeyXLXPZTVEKMJJOO-FFRYOYRVSA-N
MW496.51 g/mol
LogP3.57
Rot. Bonds8

About bis[(2R)-2-amino-1-(5-fluoroindol-1-yl)propan-2-yl] (E)-but-2-enedioate

bis[(2R)-2-amino-1-(5-fluoroindol-1-yl)propan-2-yl] (E)-but-2-enedioate (PubChem CID 67737578) has the molecular formula C26H26F2N4O4 and a molecular weight of 496.51 g/mol. Its IUPAC name is bis[(2R)-2-amino-1-(5-fluoroindol-1-yl)propan-2-yl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[(2R)-2-amino-1-(5-fluoroindol-1-yl)propan-2-yl] (E)-but-2-enedioate
PubChem CID67737578
Molecular FormulaC26H26F2N4O4
Molecular Weight496.51 g/mol
Exact Mass496.19
IUPAC Namebis[(2R)-2-amino-1-(5-fluoroindol-1-yl)propan-2-yl] (E)-but-2-enedioate
SMILESC[C@](N)(Cn1ccc2cc(F)ccc21)OC(=O)/C=C/C(=O)O[C@@](C)(N)Cn1ccc2cc(F)ccc21
InChIInChI=1S/C26H26F2N4O4/c1-25(29,15-31-11-9-17-13-19(27)3-5-21(17)31)35-23(33)7-8-24(34)36-26(2,30)16-32-12-10-18-14-20(28)4-6-22(18)32/h3-14H,15-16,29-30H2,1-2H3/b8-7+/t25-,26-/m1/s1
InChIKeyXLXPZTVEKMJJOO-FFRYOYRVSA-N
XLogP3.57
TPSA114.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis[(2S)-2-amino-1-(5-bromoindol-1-yl)propan-2-yl] (E)-but-2-enedioate
CID 67737630
3-(5-fluoroindol-1-yl)-2-methylpropanamide
CID 63850136
5-(5-fluoroindol-1-yl)-2,2-dimethylpentanoic acid
CID 65255255
1-(5-fluoroindol-1-yl)-3-methylbutan-2-one
CID 79395580
(2S)-1-(5-fluoroindol-1-yl)propan-2-ol
CID 54045711
2-(5-fluoroindol-1-yl)-N-methyl-N-propan-2-ylacetamide
CID 63850467
3-(5-chloroindol-1-yl)-2,2-dimethylpropanoic acid
CID 79628987
1-(2,2-dimethylpropyl)-5-methylindole
CID 90966063
2-(5-fluoroindol-1-yl)-1-(3-fluorophenyl)ethanone
CID 63851474
1-(5-fluoroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one
CID 159257357
2-(5-fluoroindol-1-yl)-N-(3-methoxypropyl)acetamide
CID 63850800
6-[(5-fluoroindol-1-yl)methyl]pyridine-2-carboxylic acid
CID 106903722

Frequently Asked Questions

What is the IUPAC name of bis[(2R)-2-amino-1-(5-fluoroindol-1-yl)propan-2-yl] (E)-but-2-enedioate?
The IUPAC name of bis[(2R)-2-amino-1-(5-fluoroindol-1-yl)propan-2-yl] (E)-but-2-enedioate (CID 67737578) is bis[(2R)-2-amino-1-(5-fluoroindol-1-yl)propan-2-yl] (E)-but-2-enedioate.
What is the SMILES notation for bis[(2R)-2-amino-1-(5-fluoroindol-1-yl)propan-2-yl] (E)-but-2-enedioate?
The canonical SMILES for bis[(2R)-2-amino-1-(5-fluoroindol-1-yl)propan-2-yl] (E)-but-2-enedioate is C[C@](N)(Cn1ccc2cc(F)ccc21)OC(=O)/C=C/C(=O)O[C@@](C)(N)Cn1ccc2cc(F)ccc21.
What is the InChIKey of bis[(2R)-2-amino-1-(5-fluoroindol-1-yl)propan-2-yl] (E)-but-2-enedioate?
The InChIKey is XLXPZTVEKMJJOO-FFRYOYRVSA-N. The full InChI is InChI=1S/C26H26F2N4O4/c1-25(29,15-31-11-9-17-13-19(27)3-5-21(17)31)35-23(33)7-8-24(34)36-26(2,30)16-32-12-10-18-14-20(28)4-6-22(18)32/h3-14H,15-16,29-30H2,1-2H3/b8-7+/t25-,26-/m1/s1.
What are the key properties of bis[(2R)-2-amino-1-(5-fluoroindol-1-yl)propan-2-yl] (E)-but-2-enedioate?
bis[(2R)-2-amino-1-(5-fluoroindol-1-yl)propan-2-yl] (E)-but-2-enedioate has a molecular weight of 496.51 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2R)-2-amino-1-(5-fluoroindol-1-yl)propan-2-yl] (E)-but-2-enedioate is sourced from PubChem (CID 67737578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).