1-ethyl-5-nitroindole-2-carboxylate

C11H9N2O4- — CID 22381020

IUPAC1-ethyl-5-nitroindole-2-carboxylate
SMILESCCn1c(C(=O)[O-])cc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C11H10N2O4/c1-2-12-9-4-3-8(13(16)17)5-7(9)6-10(12)11(14)15/h3-6H,2H2,1H3,(H,14,15)/p-1
InChIKeyFKOIZECZTPQQSC-UHFFFAOYSA-M
MW233.20 g/mol
LogP0.93
Rot. Bonds3

About 1-ethyl-5-nitroindole-2-carboxylate

1-ethyl-5-nitroindole-2-carboxylate (PubChem CID 22381020) has the molecular formula C11H9N2O4- and a molecular weight of 233.20 g/mol. Its IUPAC name is 1-ethyl-5-nitroindole-2-carboxylate.

Molecular Properties

Compound Name1-ethyl-5-nitroindole-2-carboxylate
PubChem CID22381020
Molecular FormulaC11H9N2O4-
Molecular Weight233.20 g/mol
Exact Mass233.06
IUPAC Name1-ethyl-5-nitroindole-2-carboxylate
SMILESCCn1c(C(=O)[O-])cc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C11H10N2O4/c1-2-12-9-4-3-8(13(16)17)5-7(9)6-10(12)11(14)15/h3-6H,2H2,1H3,(H,14,15)/p-1
InChIKeyFKOIZECZTPQQSC-UHFFFAOYSA-M
XLogP0.93
TPSA88.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.20
LogP ≤ 50.93
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-nitro-1-propylindole-2-carboxylate
CID 12068604
1-(2-hydroxyethyl)-5-nitroindole-2-carboxylic acid
CID 70281391
1-ethyl-5-nitroindole-2-carboxylic acid;2-fluorocyclohepta-1,3,5-triene
CID 142911423
5-nitro-1-(2-phenylethyl)indole-2-carboxylic acid
CID 164627611
5-nitro-1-(4-phenylbutyl)indole-2-carboxylic acid
CID 164628172
2-methyl-5-nitroindole-1-carboxylic acid
CID 22603625
1-(5-nitroindol-1-yl)butan-2-one
CID 62041234
1-(5-chloro-1-ethylindol-2-yl)ethanone
CID 117121607
methyl 2-methyl-5-nitroindole-1-carboxylate
CID 174684425
N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)butanamide
CID 5203687
2-(5-nitro-2-phenylindol-1-yl)butanoic acid
CID 67285037
1-(cyclopropylmethyl)-3-hydroxy-6-nitroquinolin-2-one
CID 142375006

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-nitroindole-2-carboxylate?
The IUPAC name of 1-ethyl-5-nitroindole-2-carboxylate (CID 22381020) is 1-ethyl-5-nitroindole-2-carboxylate.
What is the SMILES notation for 1-ethyl-5-nitroindole-2-carboxylate?
The canonical SMILES for 1-ethyl-5-nitroindole-2-carboxylate is CCn1c(C(=O)[O-])cc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-ethyl-5-nitroindole-2-carboxylate?
The InChIKey is FKOIZECZTPQQSC-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10N2O4/c1-2-12-9-4-3-8(13(16)17)5-7(9)6-10(12)11(14)15/h3-6H,2H2,1H3,(H,14,15)/p-1.
What are the key properties of 1-ethyl-5-nitroindole-2-carboxylate?
1-ethyl-5-nitroindole-2-carboxylate has a molecular weight of 233.20 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-nitroindole-2-carboxylate is sourced from PubChem (CID 22381020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).