2-amino-3-(7-fluoro-4-nitro-1H-indol-3-yl)propanoic acid

C11H10FN3O4 — CID 122473693

IUPAC2-amino-3-(7-fluoro-4-nitro-1H-indol-3-yl)propanoic acid
SMILESNC(Cc1c[nH]c2c(F)ccc([N+](=O)[O-])c12)C(=O)O
InChIInChI=1S/C11H10FN3O4/c12-6-1-2-8(15(18)19)9-5(4-14-10(6)9)3-7(13)11(16)17/h1-2,4,7,14H,3,13H2,(H,16,17)
InChIKeyOSYQSBBYILRRFV-UHFFFAOYSA-N
MW267.22 g/mol
LogP1.17
Rot. Bonds4

About 2-amino-3-(7-fluoro-4-nitro-1H-indol-3-yl)propanoic acid

2-amino-3-(7-fluoro-4-nitro-1H-indol-3-yl)propanoic acid (PubChem CID 122473693) has the molecular formula C11H10FN3O4 and a molecular weight of 267.22 g/mol. Its IUPAC name is 2-amino-3-(7-fluoro-4-nitro-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(7-fluoro-4-nitro-1H-indol-3-yl)propanoic acid
PubChem CID122473693
Molecular FormulaC11H10FN3O4
Molecular Weight267.22 g/mol
Exact Mass267.07
IUPAC Name2-amino-3-(7-fluoro-4-nitro-1H-indol-3-yl)propanoic acid
SMILESNC(Cc1c[nH]c2c(F)ccc([N+](=O)[O-])c12)C(=O)O
InChIInChI=1S/C11H10FN3O4/c12-6-1-2-8(15(18)19)9-5(4-14-10(6)9)3-7(13)11(16)17/h1-2,4,7,14H,3,13H2,(H,16,17)
InChIKeyOSYQSBBYILRRFV-UHFFFAOYSA-N
XLogP1.17
TPSA122.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.22
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473744
(2S)-2-amino-3-(7-methoxy-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473904
(2S)-2-amino-3-(4-amino-7-nitro-1H-indol-3-yl)propanoic acid
CID 122473852
(2S)-2-amino-3-(7-cyclopropyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473936
2-amino-3-[7-(dipropylamino)-4-nitro-1H-indol-3-yl]propanoic acid;ethane
CID 145142548
(2S)-2-amino-3-(7-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid;1H-indol-7-ol
CID 158371189
(2S)-2-amino-3-(6-chloro-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473919
(2S)-2-amino-3-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid;7-methylsulfanyl-1H-indole
CID 158641904
(2S)-2-amino-3-(6-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473679
2-amino-3-(7-fluoro-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473821
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
(2R)-2-amino-3-(2-fluoro-3-nitrophenyl)propanoic acid
CID 103852447

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(7-fluoro-4-nitro-1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-amino-3-(7-fluoro-4-nitro-1H-indol-3-yl)propanoic acid (CID 122473693) is 2-amino-3-(7-fluoro-4-nitro-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(7-fluoro-4-nitro-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(7-fluoro-4-nitro-1H-indol-3-yl)propanoic acid is NC(Cc1c[nH]c2c(F)ccc([N+](=O)[O-])c12)C(=O)O.
What is the InChIKey of 2-amino-3-(7-fluoro-4-nitro-1H-indol-3-yl)propanoic acid?
The InChIKey is OSYQSBBYILRRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O4/c12-6-1-2-8(15(18)19)9-5(4-14-10(6)9)3-7(13)11(16)17/h1-2,4,7,14H,3,13H2,(H,16,17).
What are the key properties of 2-amino-3-(7-fluoro-4-nitro-1H-indol-3-yl)propanoic acid?
2-amino-3-(7-fluoro-4-nitro-1H-indol-3-yl)propanoic acid has a molecular weight of 267.22 g/mol, XLogP of 1.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(7-fluoro-4-nitro-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 122473693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).