methyl 3-amino-2-(6-chloro-1H-indol-3-yl)propanoate;hydrochloride

C12H14Cl2N2O2 — CID 20575276

IUPACmethyl 3-amino-2-(6-chloro-1H-indol-3-yl)propanoate;hydrochloride
SMILESCOC(=O)C(CN)c1c[nH]c2cc(Cl)ccc12.Cl
InChIInChI=1S/C12H13ClN2O2.ClH/c1-17-12(16)9(5-14)10-6-15-11-4-7(13)2-3-8(10)11;/h2-4,6,9,15H,5,14H2,1H3;1H
InChIKeyHVXKUNKJFXBKOV-UHFFFAOYSA-N
MW289.16 g/mol
LogP2.46
Rot. Bonds3

About methyl 3-amino-2-(6-chloro-1H-indol-3-yl)propanoate;hydrochloride

methyl 3-amino-2-(6-chloro-1H-indol-3-yl)propanoate;hydrochloride (PubChem CID 20575276) has the molecular formula C12H14Cl2N2O2 and a molecular weight of 289.16 g/mol. Its IUPAC name is methyl 3-amino-2-(6-chloro-1H-indol-3-yl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-amino-2-(6-chloro-1H-indol-3-yl)propanoate;hydrochloride
PubChem CID20575276
Molecular FormulaC12H14Cl2N2O2
Molecular Weight289.16 g/mol
Exact Mass288.04
IUPAC Namemethyl 3-amino-2-(6-chloro-1H-indol-3-yl)propanoate;hydrochloride
SMILESCOC(=O)C(CN)c1c[nH]c2cc(Cl)ccc12.Cl
InChIInChI=1S/C12H13ClN2O2.ClH/c1-17-12(16)9(5-14)10-6-15-11-4-7(13)2-3-8(10)11;/h2-4,6,9,15H,5,14H2,1H3;1H
InChIKeyHVXKUNKJFXBKOV-UHFFFAOYSA-N
XLogP2.46
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.16
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(6-chloro-1H-indol-3-yl)propanoate;hydrochloride?
The IUPAC name of methyl 3-amino-2-(6-chloro-1H-indol-3-yl)propanoate;hydrochloride (CID 20575276) is methyl 3-amino-2-(6-chloro-1H-indol-3-yl)propanoate;hydrochloride.
What is the SMILES notation for methyl 3-amino-2-(6-chloro-1H-indol-3-yl)propanoate;hydrochloride?
The canonical SMILES for methyl 3-amino-2-(6-chloro-1H-indol-3-yl)propanoate;hydrochloride is COC(=O)C(CN)c1c[nH]c2cc(Cl)ccc12.Cl.
What is the InChIKey of methyl 3-amino-2-(6-chloro-1H-indol-3-yl)propanoate;hydrochloride?
The InChIKey is HVXKUNKJFXBKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2.ClH/c1-17-12(16)9(5-14)10-6-15-11-4-7(13)2-3-8(10)11;/h2-4,6,9,15H,5,14H2,1H3;1H.
What are the key properties of methyl 3-amino-2-(6-chloro-1H-indol-3-yl)propanoate;hydrochloride?
methyl 3-amino-2-(6-chloro-1H-indol-3-yl)propanoate;hydrochloride has a molecular weight of 289.16 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(6-chloro-1H-indol-3-yl)propanoate;hydrochloride is sourced from PubChem (CID 20575276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).