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

C13H15ClN2O2 — CID 122499642

IUPAC2-amino-3-(5-chloro-1,2-dimethylindol-3-yl)propanoic acid
SMILESCc1c(CC(N)C(=O)O)c2cc(Cl)ccc2n1C
InChIInChI=1S/C13H15ClN2O2/c1-7-9(6-11(15)13(17)18)10-5-8(14)3-4-12(10)16(7)2/h3-5,11H,6,15H2,1-2H3,(H,17,18)
InChIKeyPHBHGRWGVIZUHU-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.09
Rot. Bonds3

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

2-amino-3-(5-chloro-1,2-dimethylindol-3-yl)propanoic acid (PubChem CID 122499642) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 2-amino-3-(5-chloro-1,2-dimethylindol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(5-chloro-1,2-dimethylindol-3-yl)propanoic acid
PubChem CID122499642
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name2-amino-3-(5-chloro-1,2-dimethylindol-3-yl)propanoic acid
SMILESCc1c(CC(N)C(=O)O)c2cc(Cl)ccc2n1C
InChIInChI=1S/C13H15ClN2O2/c1-7-9(6-11(15)13(17)18)10-5-8(14)3-4-12(10)16(7)2/h3-5,11H,6,15H2,1-2H3,(H,17,18)
InChIKeyPHBHGRWGVIZUHU-UHFFFAOYSA-N
XLogP2.09
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(2-bromo-5-chloro-1-methylindol-3-yl)propanoic acid
CID 84646340
2-amino-3-(1,2-dimethyl-5-pyridin-4-ylindol-3-yl)propanoic acid
CID 126584122
2-amino-3-(1,2,6-trimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)propanoic acid
CID 83984309
2-amino-3-(1,2-dimethyl-6-methylsulfanylindol-3-yl)propanoic acid
CID 122499629
(2S)-2-amino-3-(5-chloro-2-methyl-1H-indol-3-yl)propanoic acid
CID 91184565
1-(5-chloro-1,2-dimethylindol-3-yl)-N-methylmethanamine
CID 82494517
2-amino-3-(1,2,4-trimethyl-6-phenylindol-3-yl)propanoic acid
CID 174117234
N-[2-(5-chloro-1,2-dimethylindol-3-yl)ethyl]propan-2-amine
CID 82501546
2-amino-3-(5-amino-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473907
(2S)-2-(6-chloro-9-methylcarbazol-2-yl)propanoic acid
CID 124518181
(6-chloro-1,2-dimethylindol-3-yl)methanamine
CID 82492537
2-amino-3-(5-methoxy-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473961

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-chloro-1,2-dimethylindol-3-yl)propanoic acid?
The IUPAC name of 2-amino-3-(5-chloro-1,2-dimethylindol-3-yl)propanoic acid (CID 122499642) is 2-amino-3-(5-chloro-1,2-dimethylindol-3-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(5-chloro-1,2-dimethylindol-3-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(5-chloro-1,2-dimethylindol-3-yl)propanoic acid is Cc1c(CC(N)C(=O)O)c2cc(Cl)ccc2n1C.
What is the InChIKey of 2-amino-3-(5-chloro-1,2-dimethylindol-3-yl)propanoic acid?
The InChIKey is PHBHGRWGVIZUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-7-9(6-11(15)13(17)18)10-5-8(14)3-4-12(10)16(7)2/h3-5,11H,6,15H2,1-2H3,(H,17,18).
What are the key properties of 2-amino-3-(5-chloro-1,2-dimethylindol-3-yl)propanoic acid?
2-amino-3-(5-chloro-1,2-dimethylindol-3-yl)propanoic acid has a molecular weight of 266.73 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(5-chloro-1,2-dimethylindol-3-yl)propanoic acid is sourced from PubChem (CID 122499642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).