ethyl 3-(4-amino-1H-indol-3-yl)-2-nitropropanoate

C13H15N3O4 — CID 10967802

IUPACethyl 3-(4-amino-1H-indol-3-yl)-2-nitropropanoate
SMILESCCOC(=O)C(Cc1c[nH]c2cccc(N)c12)[N+](=O)[O-]
InChIInChI=1S/C13H15N3O4/c1-2-20-13(17)11(16(18)19)6-8-7-15-10-5-3-4-9(14)12(8)10/h3-5,7,11,15H,2,6,14H2,1H3
InChIKeyVCKSWTTWFXRIBS-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.50
Rot. Bonds5

About ethyl 3-(4-amino-1H-indol-3-yl)-2-nitropropanoate

ethyl 3-(4-amino-1H-indol-3-yl)-2-nitropropanoate (PubChem CID 10967802) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is ethyl 3-(4-amino-1H-indol-3-yl)-2-nitropropanoate.

Molecular Properties

Compound Nameethyl 3-(4-amino-1H-indol-3-yl)-2-nitropropanoate
PubChem CID10967802
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Nameethyl 3-(4-amino-1H-indol-3-yl)-2-nitropropanoate
SMILESCCOC(=O)C(Cc1c[nH]c2cccc(N)c12)[N+](=O)[O-]
InChIInChI=1S/C13H15N3O4/c1-2-20-13(17)11(16(18)19)6-8-7-15-10-5-3-4-9(14)12(8)10/h3-5,7,11,15H,2,6,14H2,1H3
InChIKeyVCKSWTTWFXRIBS-UHFFFAOYSA-N
XLogP1.50
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-chloro-1H-pyrrolo[3,2-c]pyridin-3-yl)-2-nitropropanoate
CID 176628872
(2,5-dioxopyrrolidin-1-yl) 2-[[3-(3-ethoxy-2-nitro-3-oxopropyl)-1H-indol-4-yl]amino]-3-methylbutanoate
CID 11730426
2-amino-3-(4-amino-1H-indol-3-yl)propanoic acid;ethane
CID 145142447
ethyl (2R)-2-nitro-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate
CID 98119872
ethyl 2-amino-3-[4-(2-ethoxy-2-oxoethyl)-1H-indol-3-yl]propanoate
CID 15172351
diethyl 2-[(4-amino-1H-indol-3-yl)methyl]-2-formamidopropanedioate
CID 14268612
ethyl 3-[4-(dimethylamino)-2-ethylphenyl]-2-nitropropanoate
CID 101165855
ethyl (2R)-3-(4-methylphenyl)-2-nitropropanoate
CID 129405127
ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617475
(2S)-2-azaniumyl-3-(4-methyl-1H-indol-3-yl)propanoate
CID 6951138
3-[(4-methylphenoxy)methyl]-1H-indol-4-amine
CID 117171375
ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 688583

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-amino-1H-indol-3-yl)-2-nitropropanoate?
The IUPAC name of ethyl 3-(4-amino-1H-indol-3-yl)-2-nitropropanoate (CID 10967802) is ethyl 3-(4-amino-1H-indol-3-yl)-2-nitropropanoate.
What is the SMILES notation for ethyl 3-(4-amino-1H-indol-3-yl)-2-nitropropanoate?
The canonical SMILES for ethyl 3-(4-amino-1H-indol-3-yl)-2-nitropropanoate is CCOC(=O)C(Cc1c[nH]c2cccc(N)c12)[N+](=O)[O-].
What is the InChIKey of ethyl 3-(4-amino-1H-indol-3-yl)-2-nitropropanoate?
The InChIKey is VCKSWTTWFXRIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-2-20-13(17)11(16(18)19)6-8-7-15-10-5-3-4-9(14)12(8)10/h3-5,7,11,15H,2,6,14H2,1H3.
What are the key properties of ethyl 3-(4-amino-1H-indol-3-yl)-2-nitropropanoate?
ethyl 3-(4-amino-1H-indol-3-yl)-2-nitropropanoate has a molecular weight of 277.28 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-amino-1H-indol-3-yl)-2-nitropropanoate is sourced from PubChem (CID 10967802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).