(2S)-2-azaniumyl-3-[4-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoate

C16H20N2O2 — CID 25200966

IUPAC(2S)-2-azaniumyl-3-[4-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoate
SMILESCC(C)=CCc1cccc2[nH]cc(C[C@H]([NH3+])C(=O)[O-])c12
InChIInChI=1S/C16H20N2O2/c1-10(2)6-7-11-4-3-5-14-15(11)12(9-18-14)8-13(17)16(19)20/h3-6,9,13,18H,7-8,17H2,1-2H3,(H,19,20)/t13-/m0/s1
InChIKeyMZSPRSJAOSKAAT-ZDUSSCGKSA-N
MW272.35 g/mol
LogP0.58
Rot. Bonds5

About (2S)-2-azaniumyl-3-[4-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoate

(2S)-2-azaniumyl-3-[4-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoate (PubChem CID 25200966) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-[4-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-3-[4-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoate
PubChem CID25200966
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name(2S)-2-azaniumyl-3-[4-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoate
SMILESCC(C)=CCc1cccc2[nH]cc(C[C@H]([NH3+])C(=O)[O-])c12
InChIInChI=1S/C16H20N2O2/c1-10(2)6-7-11-4-3-5-14-15(11)12(9-18-14)8-13(17)16(19)20/h3-6,9,13,18H,7-8,17H2,1-2H3,(H,19,20)/t13-/m0/s1
InChIKeyMZSPRSJAOSKAAT-ZDUSSCGKSA-N
XLogP0.58
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-azaniumyl-3-(4-methyl-1H-indol-3-yl)propanoate
CID 6951138
(2S)-3-[4-(3-methylbut-2-enyl)-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11036086
3-(3-methylbut-2-enyl)-4-nitro-1H-indole
CID 5324477
4-acetyl-3-hydroxy-2-[[4-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-1,2-dihydropyrrol-5-one
CID 54708143
1-[2-hydroxy-3-(3-methylbut-2-enyl)phenyl]ethanone
CID 44604289
(2S)-2-azaniumyl-3-[4-(2-oxopropyl)phenyl]propanoate
CID 59658366
(2S)-2-azaniumyl-3-(2-nitrophenyl)propanoate
CID 6992717
ethyl 2-amino-3-[4-(2-ethoxy-2-oxoethyl)-1H-indol-3-yl]propanoate
CID 15172351
(2S)-2-azaniumyl-3-[4-(2,3-dioxobutyl)phenyl]propanoate
CID 58271791
(2R)-2-azaniumyl-3-(2,6-dimethylphenyl)propanoate
CID 86308791
1-(4-methyl-1H-indol-3-yl)propan-2-one
CID 28806622
(2R)-2-azaniumyl-3-(2-carbamoylphenyl)propanoate
CID 7146206

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-3-[4-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoate?
The IUPAC name of (2S)-2-azaniumyl-3-[4-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoate (CID 25200966) is (2S)-2-azaniumyl-3-[4-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoate.
What is the SMILES notation for (2S)-2-azaniumyl-3-[4-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoate?
The canonical SMILES for (2S)-2-azaniumyl-3-[4-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoate is CC(C)=CCc1cccc2[nH]cc(C[C@H]([NH3+])C(=O)[O-])c12.
What is the InChIKey of (2S)-2-azaniumyl-3-[4-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoate?
The InChIKey is MZSPRSJAOSKAAT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-10(2)6-7-11-4-3-5-14-15(11)12(9-18-14)8-13(17)16(19)20/h3-6,9,13,18H,7-8,17H2,1-2H3,(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-3-[4-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoate?
(2S)-2-azaniumyl-3-[4-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoate has a molecular weight of 272.35 g/mol, XLogP of 0.58, 5 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-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoate is sourced from PubChem (CID 25200966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).