(2S)-2-azaniumyl-3-(4-methyl-1H-indol-3-yl)propanoate

C12H14N2O2 — CID 6951138

IUPAC(2S)-2-azaniumyl-3-(4-methyl-1H-indol-3-yl)propanoate
SMILESCc1cccc2[nH]cc(C[C@H]([NH3+])C(=O)[O-])c12
InChIInChI=1S/C12H14N2O2/c1-7-3-2-4-10-11(7)8(6-14-10)5-9(13)12(15)16/h2-4,6,9,14H,5,13H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyFPJGLSZLQLNZIW-VIFPVBQESA-N
MW218.26 g/mol
LogP-0.62
Rot. Bonds3

About (2S)-2-azaniumyl-3-(4-methyl-1H-indol-3-yl)propanoate

(2S)-2-azaniumyl-3-(4-methyl-1H-indol-3-yl)propanoate (PubChem CID 6951138) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-(4-methyl-1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-3-(4-methyl-1H-indol-3-yl)propanoate
PubChem CID6951138
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name(2S)-2-azaniumyl-3-(4-methyl-1H-indol-3-yl)propanoate
SMILESCc1cccc2[nH]cc(C[C@H]([NH3+])C(=O)[O-])c12
InChIInChI=1S/C12H14N2O2/c1-7-3-2-4-10-11(7)8(6-14-10)5-9(13)12(15)16/h2-4,6,9,14H,5,13H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyFPJGLSZLQLNZIW-VIFPVBQESA-N
XLogP-0.62
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-azaniumyl-3-[4-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoate
CID 25200966
1-(4-methyl-1H-indol-3-yl)propan-2-one
CID 28806622
2-(4-methyl-1H-indol-3-yl)acetamide
CID 24905096
(2R)-2-azaniumyl-3-(2,6-dimethylphenyl)propanoate
CID 86308791
2-methyl-1-(4-methyl-1H-indol-3-yl)propan-2-ol
CID 117194759
4-methyl-3-(methylsulfonylmethyl)-1H-indole
CID 117184546
3-(4-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 46737429
2-methyl-3-[methyl-[2-(4-methyl-1H-indol-3-yl)acetyl]amino]propanoic acid
CID 119228729
2-(4-methyl-1H-indol-3-yl)-1-piperazin-1-ylethanone
CID 110833761
2-(methylamino)-N-[2-(4-methyl-1H-indol-3-yl)ethyl]acetamide
CID 119774518
[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
CID 5460842
3-methyl-1H-indole-4-carboxylate
CID 51777087

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-3-(4-methyl-1H-indol-3-yl)propanoate?
The IUPAC name of (2S)-2-azaniumyl-3-(4-methyl-1H-indol-3-yl)propanoate (CID 6951138) is (2S)-2-azaniumyl-3-(4-methyl-1H-indol-3-yl)propanoate.
What is the SMILES notation for (2S)-2-azaniumyl-3-(4-methyl-1H-indol-3-yl)propanoate?
The canonical SMILES for (2S)-2-azaniumyl-3-(4-methyl-1H-indol-3-yl)propanoate is Cc1cccc2[nH]cc(C[C@H]([NH3+])C(=O)[O-])c12.
What is the InChIKey of (2S)-2-azaniumyl-3-(4-methyl-1H-indol-3-yl)propanoate?
The InChIKey is FPJGLSZLQLNZIW-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14N2O2/c1-7-3-2-4-10-11(7)8(6-14-10)5-9(13)12(15)16/h2-4,6,9,14H,5,13H2,1H3,(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-3-(4-methyl-1H-indol-3-yl)propanoate?
(2S)-2-azaniumyl-3-(4-methyl-1H-indol-3-yl)propanoate has a molecular weight of 218.26 g/mol, XLogP of -0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-3-(4-methyl-1H-indol-3-yl)propanoate is sourced from PubChem (CID 6951138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).