ethyl 5-nitro-1-propylindole-2-carboxylate

C14H16N2O4 — CID 12068604

IUPACethyl 5-nitro-1-propylindole-2-carboxylate
SMILESCCCn1c(C(=O)OCC)cc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H16N2O4/c1-3-7-15-12-6-5-11(16(18)19)8-10(12)9-13(15)14(17)20-4-2/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyZRGKITCKPTXUDX-UHFFFAOYSA-N
MW276.29 g/mol
LogP3.14
Rot. Bonds5

About ethyl 5-nitro-1-propylindole-2-carboxylate

ethyl 5-nitro-1-propylindole-2-carboxylate (PubChem CID 12068604) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is ethyl 5-nitro-1-propylindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-nitro-1-propylindole-2-carboxylate
PubChem CID12068604
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Nameethyl 5-nitro-1-propylindole-2-carboxylate
SMILESCCCn1c(C(=O)OCC)cc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H16N2O4/c1-3-7-15-12-6-5-11(16(18)19)8-10(12)9-13(15)14(17)20-4-2/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyZRGKITCKPTXUDX-UHFFFAOYSA-N
XLogP3.14
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 53.14
H-Bond Donors ≤ 50
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

ethyl 5-methyl-4-nitro-1-propylpyrrole-2-carboxylate
CID 852010
1-ethyl-5-nitroindole-2-carboxylate
CID 22381020
1-(2-hydroxyethyl)-5-nitroindole-2-carboxylic acid
CID 70281391
ethyl 7-nitronaphthalene-2-carboxylate
CID 171990152
ethyl 1-methyl-4-(4-nitrophenyl)pyrrole-2-carboxylate
CID 14643807
5-nitro-1-(2-phenylethyl)indole-2-carboxylic acid
CID 164627611
6-amino-1-propylquinolin-2-one;6-nitro-1-propylquinolin-2-one
CID 159549926
ethyl 3-chloro-1-methyl-5-nitroindole-2-carboxylate
CID 69142291
6-nitro-1-propylquinolin-2-one;1-propylquinolin-2-one
CID 158476838
5-nitro-1-(4-phenylbutyl)indole-2-carboxylic acid
CID 164628172
ethyl 1-(2-phenylethyl)-5-sulfamoylindole-2-carboxylate
CID 164612993
(2-carboxyoxy-5-nitroindol-1-yl) ethyl carbonate
CID 57209643

Frequently Asked Questions

What is the IUPAC name of ethyl 5-nitro-1-propylindole-2-carboxylate?
The IUPAC name of ethyl 5-nitro-1-propylindole-2-carboxylate (CID 12068604) is ethyl 5-nitro-1-propylindole-2-carboxylate.
What is the SMILES notation for ethyl 5-nitro-1-propylindole-2-carboxylate?
The canonical SMILES for ethyl 5-nitro-1-propylindole-2-carboxylate is CCCn1c(C(=O)OCC)cc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of ethyl 5-nitro-1-propylindole-2-carboxylate?
The InChIKey is ZRGKITCKPTXUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-3-7-15-12-6-5-11(16(18)19)8-10(12)9-13(15)14(17)20-4-2/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of ethyl 5-nitro-1-propylindole-2-carboxylate?
ethyl 5-nitro-1-propylindole-2-carboxylate has a molecular weight of 276.29 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-nitro-1-propylindole-2-carboxylate is sourced from PubChem (CID 12068604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).