ethyl 3-(2-nitro-1H-indol-3-yl)propanoate

C13H14N2O4 — CID 140973009

IUPACethyl 3-(2-nitro-1H-indol-3-yl)propanoate
SMILESCCOC(=O)CCc1c([N+](=O)[O-])[nH]c2ccccc12
InChIInChI=1S/C13H14N2O4/c1-2-19-12(16)8-7-10-9-5-3-4-6-11(9)14-13(10)15(17)18/h3-6,14H,2,7-8H2,1H3
InChIKeyULKDFEPWWLKOER-UHFFFAOYSA-N
MW262.26 g/mol
LogP2.57
Rot. Bonds5

About ethyl 3-(2-nitro-1H-indol-3-yl)propanoate

ethyl 3-(2-nitro-1H-indol-3-yl)propanoate (PubChem CID 140973009) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is ethyl 3-(2-nitro-1H-indol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(2-nitro-1H-indol-3-yl)propanoate
PubChem CID140973009
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Nameethyl 3-(2-nitro-1H-indol-3-yl)propanoate
SMILESCCOC(=O)CCc1c([N+](=O)[O-])[nH]c2ccccc12
InChIInChI=1S/C13H14N2O4/c1-2-19-12(16)8-7-10-9-5-3-4-6-11(9)14-13(10)15(17)18/h3-6,14H,2,7-8H2,1H3
InChIKeyULKDFEPWWLKOER-UHFFFAOYSA-N
XLogP2.57
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.57
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

diethyl 2-(2-nitro-1H-indol-3-yl)propanedioate
CID 10969240
ethyl 2-(3-ethyl-1H-indol-2-yl)acetate
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ethyl 3-(3-oxobutyl)-1H-indole-2-carboxylate
CID 11974884
ethyl 3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylate
CID 11821846
ethyl 3-(2-amino-6-nitrophenyl)propanoate;hydrochloride
CID 174372972
ethyl 4-[2-(4-ethoxy-4-oxobutyl)-1H-indol-3-yl]-4-oxobutanoate
CID 67786587
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
ethyl 2-(2-formyl-1H-indol-3-yl)acetate
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2-amino-1-(2-nitro-1H-indol-3-yl)ethanone
CID 141156081
3-methoxy-2-nitro-1H-indole
CID 66764550
ethyl 4-(3-ethoxy-3-oxopropyl)-2-methyl-7-nitroquinoline-3-carboxylate
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CID 167448645

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-nitro-1H-indol-3-yl)propanoate?
The IUPAC name of ethyl 3-(2-nitro-1H-indol-3-yl)propanoate (CID 140973009) is ethyl 3-(2-nitro-1H-indol-3-yl)propanoate.
What is the SMILES notation for ethyl 3-(2-nitro-1H-indol-3-yl)propanoate?
The canonical SMILES for ethyl 3-(2-nitro-1H-indol-3-yl)propanoate is CCOC(=O)CCc1c([N+](=O)[O-])[nH]c2ccccc12.
What is the InChIKey of ethyl 3-(2-nitro-1H-indol-3-yl)propanoate?
The InChIKey is ULKDFEPWWLKOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-2-19-12(16)8-7-10-9-5-3-4-6-11(9)14-13(10)15(17)18/h3-6,14H,2,7-8H2,1H3.
What are the key properties of ethyl 3-(2-nitro-1H-indol-3-yl)propanoate?
ethyl 3-(2-nitro-1H-indol-3-yl)propanoate has a molecular weight of 262.26 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-nitro-1H-indol-3-yl)propanoate is sourced from PubChem (CID 140973009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).