methyl 2-amino-3-(4-methyl-5-nitro-1H-indol-3-yl)propanoate

C13H15N3O4 — CID 166609529

IUPACmethyl 2-amino-3-(4-methyl-5-nitro-1H-indol-3-yl)propanoate
SMILESCOC(=O)C(N)Cc1c[nH]c2ccc([N+](=O)[O-])c(C)c12
InChIInChI=1S/C13H15N3O4/c1-7-11(16(18)19)4-3-10-12(7)8(6-15-10)5-9(14)13(17)20-2/h3-4,6,9,15H,5,14H2,1-2H3
InChIKeyLRLBSZVDTZOREG-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.43
Rot. Bonds4

About methyl 2-amino-3-(4-methyl-5-nitro-1H-indol-3-yl)propanoate

methyl 2-amino-3-(4-methyl-5-nitro-1H-indol-3-yl)propanoate (PubChem CID 166609529) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is methyl 2-amino-3-(4-methyl-5-nitro-1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(4-methyl-5-nitro-1H-indol-3-yl)propanoate
PubChem CID166609529
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Namemethyl 2-amino-3-(4-methyl-5-nitro-1H-indol-3-yl)propanoate
SMILESCOC(=O)C(N)Cc1c[nH]c2ccc([N+](=O)[O-])c(C)c12
InChIInChI=1S/C13H15N3O4/c1-7-11(16(18)19)4-3-10-12(7)8(6-15-10)5-9(14)13(17)20-2/h3-4,6,9,15H,5,14H2,1-2H3
InChIKeyLRLBSZVDTZOREG-UHFFFAOYSA-N
XLogP1.43
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-3-(4-fluoro-5-iodo-1H-indol-3-yl)propanoate
CID 166609541
2-amino-3-(5-methyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473699
methyl (2S)-2-amino-3-(2-nitrophenyl)propanoate;hydrochloride
CID 67675952
(2S)-2-amino-3-(7-methoxy-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473904
methyl 2-amino-3-(2,4-dinitrophenyl)propanoate
CID 66222638
methyl (2S)-2-amino-3-(4-fluoro-2-nitrophenyl)propanoate
CID 171238467
methyl 2-amino-3-(5-amino-1H-indol-3-yl)propanoate
CID 22669210
methyl 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate
CID 14288547
methyl (2R)-2-amino-3-[2-nitro-5-(trifluoromethyl)phenyl]propanoate
CID 171238261
methyl 2-amino-3-(4-chloro-2-nitrophenyl)propanoate;hydrochloride
CID 155858941
(2S)-2-amino-3-(6-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473774
(2S)-2-amino-3-(5-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473703

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(4-methyl-5-nitro-1H-indol-3-yl)propanoate?
The IUPAC name of methyl 2-amino-3-(4-methyl-5-nitro-1H-indol-3-yl)propanoate (CID 166609529) is methyl 2-amino-3-(4-methyl-5-nitro-1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl 2-amino-3-(4-methyl-5-nitro-1H-indol-3-yl)propanoate?
The canonical SMILES for methyl 2-amino-3-(4-methyl-5-nitro-1H-indol-3-yl)propanoate is COC(=O)C(N)Cc1c[nH]c2ccc([N+](=O)[O-])c(C)c12.
What is the InChIKey of methyl 2-amino-3-(4-methyl-5-nitro-1H-indol-3-yl)propanoate?
The InChIKey is LRLBSZVDTZOREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-7-11(16(18)19)4-3-10-12(7)8(6-15-10)5-9(14)13(17)20-2/h3-4,6,9,15H,5,14H2,1-2H3.
What are the key properties of methyl 2-amino-3-(4-methyl-5-nitro-1H-indol-3-yl)propanoate?
methyl 2-amino-3-(4-methyl-5-nitro-1H-indol-3-yl)propanoate has a molecular weight of 277.28 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(4-methyl-5-nitro-1H-indol-3-yl)propanoate is sourced from PubChem (CID 166609529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).