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

C13H14N2O4 — CID 67793695

IUPACmethyl 3-(2-methyl-5-nitro-1H-indol-4-yl)propanoate
SMILESCOC(=O)CCc1c([N+](=O)[O-])ccc2[nH]c(C)cc12
InChIInChI=1S/C13H14N2O4/c1-8-7-10-9(3-6-13(16)19-2)12(15(17)18)5-4-11(10)14-8/h4-5,7,14H,3,6H2,1-2H3
InChIKeyJPQRHUUCUPIZLS-UHFFFAOYSA-N
MW262.26 g/mol
LogP2.49
Rot. Bonds4

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

methyl 3-(2-methyl-5-nitro-1H-indol-4-yl)propanoate (PubChem CID 67793695) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is methyl 3-(2-methyl-5-nitro-1H-indol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-methyl-5-nitro-1H-indol-4-yl)propanoate
PubChem CID67793695
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Namemethyl 3-(2-methyl-5-nitro-1H-indol-4-yl)propanoate
SMILESCOC(=O)CCc1c([N+](=O)[O-])ccc2[nH]c(C)cc12
InChIInChI=1S/C13H14N2O4/c1-8-7-10-9(3-6-13(16)19-2)12(15(17)18)5-4-11(10)14-8/h4-5,7,14H,3,6H2,1-2H3
InChIKeyJPQRHUUCUPIZLS-UHFFFAOYSA-N
XLogP2.49
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.49
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'}

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Related Compounds

methyl 3-(2-hydroxy-6-nitrophenyl)propanoate
CID 174288633
methyl 4-(5-bromo-2-nitrophenyl)butanoate
CID 175900849
methyl 3-(2,3-dimethyl-1H-indol-5-yl)propanoate
CID 116996350
ethyl 4-(3-methoxy-3-oxopropyl)-3-nitrobenzoate
CID 134645333
methyl 4-[methyl-(6-methyl-3-nitro-2-pyridinyl)amino]butanoate
CID 81136505
ethyl 3-(2-nitro-1H-indol-3-yl)propanoate
CID 140973009
methyl 3-(2-nitrophenyl)propanoate;3-(2-nitrophenyl)propanoic acid
CID 169232729
methyl 2-(3-amino-2-methyl-6-nitrophenyl)acetate
CID 171030723
methyl 3-(4-acetamido-3-nitrophenyl)propanoate
CID 69217638
methyl 3-(2-amino-5-prop-2-ynoxy-1H-indol-3-yl)propanoate
CID 175087674
methyl 2-[2-(chloromethyl)-6-methyl-3-nitrophenyl]acetate
CID 171024083
methyl 3-(N-ethyl-3-methyl-4-nitroanilino)propanoate
CID 62005722

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methyl-5-nitro-1H-indol-4-yl)propanoate?
The IUPAC name of methyl 3-(2-methyl-5-nitro-1H-indol-4-yl)propanoate (CID 67793695) is methyl 3-(2-methyl-5-nitro-1H-indol-4-yl)propanoate.
What is the SMILES notation for methyl 3-(2-methyl-5-nitro-1H-indol-4-yl)propanoate?
The canonical SMILES for methyl 3-(2-methyl-5-nitro-1H-indol-4-yl)propanoate is COC(=O)CCc1c([N+](=O)[O-])ccc2[nH]c(C)cc12.
What is the InChIKey of methyl 3-(2-methyl-5-nitro-1H-indol-4-yl)propanoate?
The InChIKey is JPQRHUUCUPIZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-8-7-10-9(3-6-13(16)19-2)12(15(17)18)5-4-11(10)14-8/h4-5,7,14H,3,6H2,1-2H3.
What are the key properties of methyl 3-(2-methyl-5-nitro-1H-indol-4-yl)propanoate?
methyl 3-(2-methyl-5-nitro-1H-indol-4-yl)propanoate has a molecular weight of 262.26 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methyl-5-nitro-1H-indol-4-yl)propanoate is sourced from PubChem (CID 67793695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).