3-amino-2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)-3-oxopropanoic acid

C13H13FN2O3 — CID 91536207

IUPAC3-amino-2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)-3-oxopropanoic acid
SMILESCc1[nH]c2c(F)ccc(C)c2c1C(C(N)=O)C(=O)O
InChIInChI=1S/C13H13FN2O3/c1-5-3-4-7(14)11-8(5)9(6(2)16-11)10(12(15)17)13(18)19/h3-4,10,16H,1-2H3,(H2,15,17)(H,18,19)
InChIKeyZNAAMCJYNOKYQK-UHFFFAOYSA-N
MW264.26 g/mol
LogP1.58
Rot. Bonds3

About 3-amino-2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)-3-oxopropanoic acid

3-amino-2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)-3-oxopropanoic acid (PubChem CID 91536207) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is 3-amino-2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-amino-2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)-3-oxopropanoic acid
PubChem CID91536207
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Name3-amino-2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)-3-oxopropanoic acid
SMILESCc1[nH]c2c(F)ccc(C)c2c1C(C(N)=O)C(=O)O
InChIInChI=1S/C13H13FN2O3/c1-5-3-4-7(14)11-8(5)9(6(2)16-11)10(12(15)17)13(18)19/h3-4,10,16H,1-2H3,(H2,15,17)(H,18,19)
InChIKeyZNAAMCJYNOKYQK-UHFFFAOYSA-N
XLogP1.58
TPSA96.18 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)-3-oxopropanoic acid?
The IUPAC name of 3-amino-2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)-3-oxopropanoic acid (CID 91536207) is 3-amino-2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)-3-oxopropanoic acid.
What is the SMILES notation for 3-amino-2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)-3-oxopropanoic acid?
The canonical SMILES for 3-amino-2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)-3-oxopropanoic acid is Cc1[nH]c2c(F)ccc(C)c2c1C(C(N)=O)C(=O)O.
What is the InChIKey of 3-amino-2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)-3-oxopropanoic acid?
The InChIKey is ZNAAMCJYNOKYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c1-5-3-4-7(14)11-8(5)9(6(2)16-11)10(12(15)17)13(18)19/h3-4,10,16H,1-2H3,(H2,15,17)(H,18,19).
What are the key properties of 3-amino-2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)-3-oxopropanoic acid?
3-amino-2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)-3-oxopropanoic acid has a molecular weight of 264.26 g/mol, XLogP of 1.58, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)-3-oxopropanoic acid is sourced from PubChem (CID 91536207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).