(2S)-2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;hydrochloride

C12H15ClN2O2 — CID 20841984

IUPAC(2S)-2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;hydrochloride
SMILESCc1ccc2c(C[C@H](N)C(=O)O)c[nH]c2c1.Cl
InChIInChI=1S/C12H14N2O2.ClH/c1-7-2-3-9-8(5-10(13)12(15)16)6-14-11(9)4-7;/h2-4,6,10,14H,5,13H2,1H3,(H,15,16);1H/t10-;/m0./s1
InChIKeyCWWUEHZKFIFHHP-PPHPATTJSA-N
MW254.72 g/mol
LogP1.85
Rot. Bonds3

About (2S)-2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;hydrochloride

(2S)-2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;hydrochloride (PubChem CID 20841984) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is (2S)-2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;hydrochloride
PubChem CID20841984
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name(2S)-2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;hydrochloride
SMILESCc1ccc2c(C[C@H](N)C(=O)O)c[nH]c2c1.Cl
InChIInChI=1S/C12H14N2O2.ClH/c1-7-2-3-9-8(5-10(13)12(15)16)6-14-11(9)4-7;/h2-4,6,10,14H,5,13H2,1H3,(H,15,16);1H/t10-;/m0./s1
InChIKeyCWWUEHZKFIFHHP-PPHPATTJSA-N
XLogP1.85
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrochloride
CID 21122035
(2S)-2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid
CID 175346965
2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid
CID 175346966
2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrate
CID 18530245
2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;ethane
CID 145142449
2-amino-3-(6-propan-2-yl-1H-indol-3-yl)propanoic acid;hydrochloride
CID 158407145
1-(6-methyl-1H-indol-3-yl)propan-2-amine;hydrochloride
CID 117067481
2-amino-3-(6-chloro-1H-indol-3-yl)propanoic acid;ethane
CID 145142461
(2S)-2-amino-3-[5-(4-methylphenyl)-1H-indol-3-yl]propanoic acid
CID 25111495
(2R)-2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(5-methyl-1H-indol-3-yl)propan-1-ol
CID 159635316
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;hydrochloride (CID 20841984) is (2S)-2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;hydrochloride is Cc1ccc2c(C[C@H](N)C(=O)O)c[nH]c2c1.Cl.
What is the InChIKey of (2S)-2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;hydrochloride?
The InChIKey is CWWUEHZKFIFHHP-PPHPATTJSA-N. The full InChI is InChI=1S/C12H14N2O2.ClH/c1-7-2-3-9-8(5-10(13)12(15)16)6-14-11(9)4-7;/h2-4,6,10,14H,5,13H2,1H3,(H,15,16);1H/t10-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;hydrochloride?
(2S)-2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;hydrochloride has a molecular weight of 254.72 g/mol, XLogP of 1.85, 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-(6-methyl-1H-indol-3-yl)propanoic acid;hydrochloride is sourced from PubChem (CID 20841984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).