(2S)-2-amino-3-(5-chloro-2-methyl-1H-indol-3-yl)propanoic acid

C12H13ClN2O2 — CID 91184565

IUPAC(2S)-2-amino-3-(5-chloro-2-methyl-1H-indol-3-yl)propanoic acid
SMILESCc1[nH]c2ccc(Cl)cc2c1C[C@H](N)C(=O)O
InChIInChI=1S/C12H13ClN2O2/c1-6-8(5-10(14)12(16)17)9-4-7(13)2-3-11(9)15-6/h2-4,10,15H,5,14H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeyLPJSIPXIOJJXTN-JTQLQIEISA-N
MW252.70 g/mol
LogP2.08
Rot. Bonds3

About (2S)-2-amino-3-(5-chloro-2-methyl-1H-indol-3-yl)propanoic acid

(2S)-2-amino-3-(5-chloro-2-methyl-1H-indol-3-yl)propanoic acid (PubChem CID 91184565) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is (2S)-2-amino-3-(5-chloro-2-methyl-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(5-chloro-2-methyl-1H-indol-3-yl)propanoic acid
PubChem CID91184565
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name(2S)-2-amino-3-(5-chloro-2-methyl-1H-indol-3-yl)propanoic acid
SMILESCc1[nH]c2ccc(Cl)cc2c1C[C@H](N)C(=O)O
InChIInChI=1S/C12H13ClN2O2/c1-6-8(5-10(14)12(16)17)9-4-7(13)2-3-11(9)15-6/h2-4,10,15H,5,14H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeyLPJSIPXIOJJXTN-JTQLQIEISA-N
XLogP2.08
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid;ethane
CID 145142423
2-amino-3-(6-hydroxy-2-methyl-1H-indol-3-yl)propanoic acid
CID 82620288
2-amino-3-(2-methyl-5,6,7,8-tetrahydro-1H-benzo[f]indol-3-yl)propanoic acid
CID 83984661
2-(5-chloro-2-methyl-1H-indol-3-yl)-N-methyl-N-phenylacetamide
CID 113212000
2-amino-3-(7-amino-2-methyl-1H-indol-3-yl)propanoic acid
CID 122499525
N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]propanamide
CID 113085985
2-amino-3-(2-bromo-5-chloro-1-methylindol-3-yl)propanoic acid
CID 84646340
2-(5-chloro-2-methyl-1H-indol-3-yl)-N-(2-phenylethyl)acetamide
CID 113211952
(2S)-2-amino-3-(2-bromo-5-hydroxy-1H-indol-3-yl)propanoic acid
CID 11808688
N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-2-methylsulfanylacetamide
CID 91833579
2-amino-3-(6-chloro-1H-indol-3-yl)propanoic acid;ethane
CID 145142461
2-(5-chloro-2-methyl-1H-indol-3-yl)-N-(5-chloro-2-methylphenyl)acetamide
CID 113212020

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(5-chloro-2-methyl-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(5-chloro-2-methyl-1H-indol-3-yl)propanoic acid (CID 91184565) is (2S)-2-amino-3-(5-chloro-2-methyl-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(5-chloro-2-methyl-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(5-chloro-2-methyl-1H-indol-3-yl)propanoic acid is Cc1[nH]c2ccc(Cl)cc2c1C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(5-chloro-2-methyl-1H-indol-3-yl)propanoic acid?
The InChIKey is LPJSIPXIOJJXTN-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-6-8(5-10(14)12(16)17)9-4-7(13)2-3-11(9)15-6/h2-4,10,15H,5,14H2,1H3,(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-3-(5-chloro-2-methyl-1H-indol-3-yl)propanoic acid?
(2S)-2-amino-3-(5-chloro-2-methyl-1H-indol-3-yl)propanoic acid has a molecular weight of 252.70 g/mol, XLogP of 2.08, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(5-chloro-2-methyl-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 91184565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).