methyl 3-(1H-indol-3-yl)-2-nitrobutanoate

C13H14N2O4 — CID 2853837

IUPACmethyl 3-(1H-indol-3-yl)-2-nitrobutanoate
SMILESCOC(=O)C(C(C)c1c[nH]c2ccccc12)[N+](=O)[O-]
InChIInChI=1S/C13H14N2O4/c1-8(12(15(17)18)13(16)19-2)10-7-14-11-6-4-3-5-9(10)11/h3-8,12,14H,1-2H3
InChIKeyZBFAJBMCJBZQBJ-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.09
Rot. Bonds4

About methyl 3-(1H-indol-3-yl)-2-nitrobutanoate

methyl 3-(1H-indol-3-yl)-2-nitrobutanoate (PubChem CID 2853837) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is methyl 3-(1H-indol-3-yl)-2-nitrobutanoate.

Molecular Properties

Compound Namemethyl 3-(1H-indol-3-yl)-2-nitrobutanoate
PubChem CID2853837
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC Namemethyl 3-(1H-indol-3-yl)-2-nitrobutanoate
SMILESCOC(=O)C(C(C)c1c[nH]c2ccccc12)[N+](=O)[O-]
InChIInChI=1S/C13H14N2O4/c1-8(12(15(17)18)13(16)19-2)10-7-14-11-6-4-3-5-9(10)11/h3-8,12,14H,1-2H3
InChIKeyZBFAJBMCJBZQBJ-UHFFFAOYSA-N
XLogP2.09
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-(1H-indol-3-yl)-2-nitrobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3S)-3-(4-bromophenyl)-3-(1H-indol-3-yl)-2-nitropropanoate
CID 132561917
[(1R)-1-(1H-indol-3-yl)-2-methoxy-2-oxoethyl]azanium
CID 2374175
methyl 3-amino-2-(1H-indol-3-yl)propanoate
CID 11470824
methyl 2-(1H-indol-3-yl)-2-methoxyacetate
CID 13133991
ethyl (2R,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoate
CID 14735622
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)butanoate
CID 72631634
(2S,3S)-3-(1H-indol-3-yl)butan-2-ol
CID 130705083
3-[(2S)-3-methyl-1-nitrobutan-2-yl]-1H-indole
CID 102028785
methyl (2R,3S)-3-(1H-indol-3-yl)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybutanoate
CID 10599619
3-amino-3-(1H-indol-3-yl)-N,2-dimethylpropanamide
CID 59878227
ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate
CID 169189360
(1R)-1-(1H-indol-3-yl)-2-methylbutan-1-amine
CID 171197987

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1H-indol-3-yl)-2-nitrobutanoate?
The IUPAC name of methyl 3-(1H-indol-3-yl)-2-nitrobutanoate (CID 2853837) is methyl 3-(1H-indol-3-yl)-2-nitrobutanoate.
What is the SMILES notation for methyl 3-(1H-indol-3-yl)-2-nitrobutanoate?
The canonical SMILES for methyl 3-(1H-indol-3-yl)-2-nitrobutanoate is COC(=O)C(C(C)c1c[nH]c2ccccc12)[N+](=O)[O-].
What is the InChIKey of methyl 3-(1H-indol-3-yl)-2-nitrobutanoate?
The InChIKey is ZBFAJBMCJBZQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-8(12(15(17)18)13(16)19-2)10-7-14-11-6-4-3-5-9(10)11/h3-8,12,14H,1-2H3.
What are the key properties of methyl 3-(1H-indol-3-yl)-2-nitrobutanoate?
methyl 3-(1H-indol-3-yl)-2-nitrobutanoate has a molecular weight of 262.27 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1H-indol-3-yl)-2-nitrobutanoate is sourced from PubChem (CID 2853837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).