2-amino-3-(3-chloro-1-methylindazol-5-yl)propanoic acid

C11H12ClN3O2 — CID 117387142

IUPAC2-amino-3-(3-chloro-1-methylindazol-5-yl)propanoic acid
SMILESCn1nc(Cl)c2cc(CC(N)C(=O)O)ccc21
InChIInChI=1S/C11H12ClN3O2/c1-15-9-3-2-6(5-8(13)11(16)17)4-7(9)10(12)14-15/h2-4,8H,5,13H2,1H3,(H,16,17)
InChIKeyDCQIMMLCXUNUMK-UHFFFAOYSA-N
MW253.69 g/mol
LogP1.18
Rot. Bonds3

About 2-amino-3-(3-chloro-1-methylindazol-5-yl)propanoic acid

2-amino-3-(3-chloro-1-methylindazol-5-yl)propanoic acid (PubChem CID 117387142) has the molecular formula C11H12ClN3O2 and a molecular weight of 253.69 g/mol. Its IUPAC name is 2-amino-3-(3-chloro-1-methylindazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(3-chloro-1-methylindazol-5-yl)propanoic acid
PubChem CID117387142
Molecular FormulaC11H12ClN3O2
Molecular Weight253.69 g/mol
Exact Mass253.06
IUPAC Name2-amino-3-(3-chloro-1-methylindazol-5-yl)propanoic acid
SMILESCn1nc(Cl)c2cc(CC(N)C(=O)O)ccc21
InChIInChI=1S/C11H12ClN3O2/c1-15-9-3-2-6(5-8(13)11(16)17)4-7(9)10(12)14-15/h2-4,8H,5,13H2,1H3,(H,16,17)
InChIKeyDCQIMMLCXUNUMK-UHFFFAOYSA-N
XLogP1.18
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-(3-cyano-1-methylindazol-5-yl)propanoic acid
CID 146315179
(3-chloro-1-methylindazol-5-yl)methanamine
CID 83446741
(3-chloro-1-methylindazol-5-yl)methanesulfonyl chloride
CID 84714969
CID 170973569
CID 170973569
(2S)-2-amino-3-(3-amino-4-methylphenyl)propanoic acid
CID 55297813
(2R)-2-amino-3-(3-borono-4-chlorophenyl)propanoic acid
CID 167431310
(2R)-2-amino-3-(3,4-dimethylphenyl)propanoic acid
CID 56845605
2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 11053116
(2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 62717943
(2S)-2-amino-3-(4-chloro-3-methoxyphenyl)propanoic acid
CID 57319937
(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid;hydrochloride
CID 70213265
2-amino-3-(5-chloro-1,2-dimethylindol-3-yl)propanoic acid
CID 122499642

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-chloro-1-methylindazol-5-yl)propanoic acid?
The IUPAC name of 2-amino-3-(3-chloro-1-methylindazol-5-yl)propanoic acid (CID 117387142) is 2-amino-3-(3-chloro-1-methylindazol-5-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(3-chloro-1-methylindazol-5-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(3-chloro-1-methylindazol-5-yl)propanoic acid is Cn1nc(Cl)c2cc(CC(N)C(=O)O)ccc21.
What is the InChIKey of 2-amino-3-(3-chloro-1-methylindazol-5-yl)propanoic acid?
The InChIKey is DCQIMMLCXUNUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2/c1-15-9-3-2-6(5-8(13)11(16)17)4-7(9)10(12)14-15/h2-4,8H,5,13H2,1H3,(H,16,17).
What are the key properties of 2-amino-3-(3-chloro-1-methylindazol-5-yl)propanoic acid?
2-amino-3-(3-chloro-1-methylindazol-5-yl)propanoic acid has a molecular weight of 253.69 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-chloro-1-methylindazol-5-yl)propanoic acid is sourced from PubChem (CID 117387142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).