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

C12H13ClN2O2 — CID 117384787

IUPAC3-amino-2-(3-chloro-1-methylindol-5-yl)propanoic acid
SMILESCn1cc(Cl)c2cc(C(CN)C(=O)O)ccc21
InChIInChI=1S/C12H13ClN2O2/c1-15-6-10(13)8-4-7(2-3-11(8)15)9(5-14)12(16)17/h2-4,6,9H,5,14H2,1H3,(H,16,17)
InChIKeyKDEUGWJYYKGUHV-UHFFFAOYSA-N
MW252.70 g/mol
LogP1.96
Rot. Bonds3

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

3-amino-2-(3-chloro-1-methylindol-5-yl)propanoic acid (PubChem CID 117384787) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 3-amino-2-(3-chloro-1-methylindol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(3-chloro-1-methylindol-5-yl)propanoic acid
PubChem CID117384787
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name3-amino-2-(3-chloro-1-methylindol-5-yl)propanoic acid
SMILESCn1cc(Cl)c2cc(C(CN)C(=O)O)ccc21
InChIInChI=1S/C12H13ClN2O2/c1-15-6-10(13)8-4-7(2-3-11(8)15)9(5-14)12(16)17/h2-4,6,9H,5,14H2,1H3,(H,16,17)
InChIKeyKDEUGWJYYKGUHV-UHFFFAOYSA-N
XLogP1.96
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-chloro-1-methylindol-5-yl)propanoic acid?
The IUPAC name of 3-amino-2-(3-chloro-1-methylindol-5-yl)propanoic acid (CID 117384787) is 3-amino-2-(3-chloro-1-methylindol-5-yl)propanoic acid.
What is the SMILES notation for 3-amino-2-(3-chloro-1-methylindol-5-yl)propanoic acid?
The canonical SMILES for 3-amino-2-(3-chloro-1-methylindol-5-yl)propanoic acid is Cn1cc(Cl)c2cc(C(CN)C(=O)O)ccc21.
What is the InChIKey of 3-amino-2-(3-chloro-1-methylindol-5-yl)propanoic acid?
The InChIKey is KDEUGWJYYKGUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-15-6-10(13)8-4-7(2-3-11(8)15)9(5-14)12(16)17/h2-4,6,9H,5,14H2,1H3,(H,16,17).
What are the key properties of 3-amino-2-(3-chloro-1-methylindol-5-yl)propanoic acid?
3-amino-2-(3-chloro-1-methylindol-5-yl)propanoic acid has a molecular weight of 252.70 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-chloro-1-methylindol-5-yl)propanoic acid is sourced from PubChem (CID 117384787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).