bis(2-amino-3-(4-fluoro-1-methylindol-3-yl)propanoic acid);2-amino-3-(4-fluoro-1-methyl-7-nitroindol-3-yl)propanoic acid

C36H38F3N7O8 — CID 157449726

IUPACbis(2-amino-3-(4-fluoro-1-methylindol-3-yl)propanoic acid);2-amino-3-(4-fluoro-1-methyl-7-nitroindol-3-yl)propanoic acid
SMILESCn1cc(CC(N)C(=O)O)c2c(F)ccc([N+](=O)[O-])c21.Cn1cc(CC(N)C(=O)O)c2c(F)cccc21.Cn1cc(CC(N)C(=O)O)c2c(F)cccc21
InChIInChI=1S/C12H12FN3O4.2C12H13FN2O2/c1-15-5-6(4-8(14)12(17)18)10-7(13)2-3-9(11(10)15)16(19)20;2*1-15-6-7(5-9(14)12(16)17)11-8(13)3-2-4-10(11)15/h2-3,5,8H,4,14H2,1H3,(H,17,18);2*2-4,6,9H,5,14H2,1H3,(H,16,17)
InChIKeyBSQRESTWDJGRKE-UHFFFAOYSA-N
MW753.74 g/mol
LogP3.72
Rot. Bonds10

About bis(2-amino-3-(4-fluoro-1-methylindol-3-yl)propanoic acid);2-amino-3-(4-fluoro-1-methyl-7-nitroindol-3-yl)propanoic acid

bis(2-amino-3-(4-fluoro-1-methylindol-3-yl)propanoic acid);2-amino-3-(4-fluoro-1-methyl-7-nitroindol-3-yl)propanoic acid (PubChem CID 157449726) has the molecular formula C36H38F3N7O8 and a molecular weight of 753.74 g/mol. Its IUPAC name is bis(2-amino-3-(4-fluoro-1-methylindol-3-yl)propanoic acid);2-amino-3-(4-fluoro-1-methyl-7-nitroindol-3-yl)propanoic acid.

Molecular Properties

Compound Namebis(2-amino-3-(4-fluoro-1-methylindol-3-yl)propanoic acid);2-amino-3-(4-fluoro-1-methyl-7-nitroindol-3-yl)propanoic acid
PubChem CID157449726
Molecular FormulaC36H38F3N7O8
Molecular Weight753.74 g/mol
Exact Mass753.27
IUPAC Namebis(2-amino-3-(4-fluoro-1-methylindol-3-yl)propanoic acid);2-amino-3-(4-fluoro-1-methyl-7-nitroindol-3-yl)propanoic acid
SMILESCn1cc(CC(N)C(=O)O)c2c(F)ccc([N+](=O)[O-])c21.Cn1cc(CC(N)C(=O)O)c2c(F)cccc21.Cn1cc(CC(N)C(=O)O)c2c(F)cccc21
InChIInChI=1S/C12H12FN3O4.2C12H13FN2O2/c1-15-5-6(4-8(14)12(17)18)10-7(13)2-3-9(11(10)15)16(19)20;2*1-15-6-7(5-9(14)12(16)17)11-8(13)3-2-4-10(11)15/h2-3,5,8H,4,14H2,1H3,(H,17,18);2*2-4,6,9H,5,14H2,1H3,(H,16,17)
InChIKeyBSQRESTWDJGRKE-UHFFFAOYSA-N
XLogP3.72
TPSA247.89 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500753.74
LogP ≤ 53.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(1-methyl-4-methylsulfanyl-7-nitroindol-3-yl)propanoic acid
CID 122473849
2-amino-3-(7-fluoro-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473821
2-amino-3-(7-fluoro-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473693
2-amino-3-(2-fluoro-6-nitrophenyl)propanoic acid
CID 75993446
2-amino-3-(6-cyclopropyl-1-methyl-4-nitroindol-3-yl)propanoic acid
CID 122473844
2-amino-3-(1-methyl-4-nitro-6-pyridin-4-ylindol-3-yl)propanoic acid;ethane
CID 145142475
(2R)-2-amino-3-(2-fluoro-3-nitrophenyl)propanoic acid
CID 103852447
2-amino-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 134497135
2-amino-3-(7-ethynyl-1-methylindol-3-yl)propanoic acid
CID 122499531
2-amino-3-(6-ethenyl-1-methylindol-3-yl)propanoic acid;2-amino-3-(6-ethenyl-1-methyl-4-nitroindol-3-yl)propanoic acid;6-ethenyl-1-methylindole
CID 158729543
3-[(2R)-2-aminopropyl]-4-fluoroindole-1-carboxylic acid
CID 91245126
2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473744

Frequently Asked Questions

What is the IUPAC name of bis(2-amino-3-(4-fluoro-1-methylindol-3-yl)propanoic acid);2-amino-3-(4-fluoro-1-methyl-7-nitroindol-3-yl)propanoic acid?
The IUPAC name of bis(2-amino-3-(4-fluoro-1-methylindol-3-yl)propanoic acid);2-amino-3-(4-fluoro-1-methyl-7-nitroindol-3-yl)propanoic acid (CID 157449726) is bis(2-amino-3-(4-fluoro-1-methylindol-3-yl)propanoic acid);2-amino-3-(4-fluoro-1-methyl-7-nitroindol-3-yl)propanoic acid.
What is the SMILES notation for bis(2-amino-3-(4-fluoro-1-methylindol-3-yl)propanoic acid);2-amino-3-(4-fluoro-1-methyl-7-nitroindol-3-yl)propanoic acid?
The canonical SMILES for bis(2-amino-3-(4-fluoro-1-methylindol-3-yl)propanoic acid);2-amino-3-(4-fluoro-1-methyl-7-nitroindol-3-yl)propanoic acid is Cn1cc(CC(N)C(=O)O)c2c(F)ccc([N+](=O)[O-])c21.Cn1cc(CC(N)C(=O)O)c2c(F)cccc21.Cn1cc(CC(N)C(=O)O)c2c(F)cccc21.
What is the InChIKey of bis(2-amino-3-(4-fluoro-1-methylindol-3-yl)propanoic acid);2-amino-3-(4-fluoro-1-methyl-7-nitroindol-3-yl)propanoic acid?
The InChIKey is BSQRESTWDJGRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O4.2C12H13FN2O2/c1-15-5-6(4-8(14)12(17)18)10-7(13)2-3-9(11(10)15)16(19)20;2*1-15-6-7(5-9(14)12(16)17)11-8(13)3-2-4-10(11)15/h2-3,5,8H,4,14H2,1H3,(H,17,18);2*2-4,6,9H,5,14H2,1H3,(H,16,17).
What are the key properties of bis(2-amino-3-(4-fluoro-1-methylindol-3-yl)propanoic acid);2-amino-3-(4-fluoro-1-methyl-7-nitroindol-3-yl)propanoic acid?
bis(2-amino-3-(4-fluoro-1-methylindol-3-yl)propanoic acid);2-amino-3-(4-fluoro-1-methyl-7-nitroindol-3-yl)propanoic acid has a molecular weight of 753.74 g/mol, XLogP of 3.72, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-amino-3-(4-fluoro-1-methylindol-3-yl)propanoic acid);2-amino-3-(4-fluoro-1-methyl-7-nitroindol-3-yl)propanoic acid is sourced from PubChem (CID 157449726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).