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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Related Compounds

3-amino-2-(4-chloro-3-methylphenyl)propanoic acid
CID 83835403
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CID 82413332
1-(3-chloro-1-methylindol-5-yl)cyclopropane-1-carboxylic acid
CID 117377902
3-amino-2-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]propanoic acid
CID 117420645
3-amino-2-(1,3-dimethyl-2-oxoimidazol-4-yl)propanoic acid
CID 112545863
1-(3-chloro-1-methylindol-5-yl)cyclopentane-1-carboxylic acid
CID 117445299
3-amino-2-(4-methoxy-3-methylphenyl)propanoic acid
CID 22339839
3-amino-2-(3-chloro-4-fluoro-5-methylphenyl)propanoic acid
CID 84695104
3-amino-2-[3-chloro-4-(oxan-4-yl)phenyl]propanoic acid
CID 117456082
3-amino-2-[3-(1-fluoroethyl)-4-hydroxyphenyl]propanoic acid
CID 84691069
2-(5-chloro-1-methylindol-3-yl)propanoic acid
CID 18175124
3-amino-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 82394258

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).