2-amino-3-(7-fluoro-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid

C13H14FN3O4 — CID 122473821

IUPAC2-amino-3-(7-fluoro-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
SMILESCc1c(CC(N)C(=O)O)c2c([N+](=O)[O-])ccc(F)c2n1C
InChIInChI=1S/C13H14FN3O4/c1-6-7(5-9(15)13(18)19)11-10(17(20)21)4-3-8(14)12(11)16(6)2/h3-4,9H,5,15H2,1-2H3,(H,18,19)
InChIKeyYJSGAXQCXVZZKN-UHFFFAOYSA-N
MW295.27 g/mol
LogP1.49
Rot. Bonds4

About 2-amino-3-(7-fluoro-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid

2-amino-3-(7-fluoro-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid (PubChem CID 122473821) has the molecular formula C13H14FN3O4 and a molecular weight of 295.27 g/mol. Its IUPAC name is 2-amino-3-(7-fluoro-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(7-fluoro-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
PubChem CID122473821
Molecular FormulaC13H14FN3O4
Molecular Weight295.27 g/mol
Exact Mass295.10
IUPAC Name2-amino-3-(7-fluoro-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
SMILESCc1c(CC(N)C(=O)O)c2c([N+](=O)[O-])ccc(F)c2n1C
InChIInChI=1S/C13H14FN3O4/c1-6-7(5-9(15)13(18)19)11-10(17(20)21)4-3-8(14)12(11)16(6)2/h3-4,9H,5,15H2,1-2H3,(H,18,19)
InChIKeyYJSGAXQCXVZZKN-UHFFFAOYSA-N
XLogP1.49
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-amino-3-(7-fluoro-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-3-(7-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473649
2-amino-3-(6-amino-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473822
2-amino-3-(7-fluoro-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473693
2-amino-3-(5-amino-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473907
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
2-amino-3-(6-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473712
2-amino-3-(2-fluoro-6-nitrophenyl)propanoic acid
CID 75993446
2-amino-3-(5-methoxy-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473961
2-amino-3-(1-methyl-4-methylsulfanyl-7-nitroindol-3-yl)propanoic acid
CID 122473849
2-amino-3-(7-chloro-2-methyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473694
(2S)-2-amino-3-(2,6-difluoro-3-methylphenyl)propanoic acid
CID 68718009
2-anilino-3-(4-chloro-1,2-dimethyl-7-nitroindol-3-yl)propanoic acid
CID 126574409

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(7-fluoro-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid?
The IUPAC name of 2-amino-3-(7-fluoro-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid (CID 122473821) is 2-amino-3-(7-fluoro-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(7-fluoro-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(7-fluoro-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid is Cc1c(CC(N)C(=O)O)c2c([N+](=O)[O-])ccc(F)c2n1C.
What is the InChIKey of 2-amino-3-(7-fluoro-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid?
The InChIKey is YJSGAXQCXVZZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O4/c1-6-7(5-9(15)13(18)19)11-10(17(20)21)4-3-8(14)12(11)16(6)2/h3-4,9H,5,15H2,1-2H3,(H,18,19).
What are the key properties of 2-amino-3-(7-fluoro-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid?
2-amino-3-(7-fluoro-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid has a molecular weight of 295.27 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(7-fluoro-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid is sourced from PubChem (CID 122473821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).