1-ethyl-5-nitroindole-2-carboxylic acid;2-fluorocyclohepta-1,3,5-triene

C18H17FN2O4 — CID 142911423

IUPAC1-ethyl-5-nitroindole-2-carboxylic acid;2-fluorocyclohepta-1,3,5-triene
SMILESCCn1c(C(=O)O)cc2cc([N+](=O)[O-])ccc21.FC1=CCC=CC=C1
InChIInChI=1S/C11H10N2O4.C7H7F/c1-2-12-9-4-3-8(13(16)17)5-7(9)6-10(12)11(14)15;8-7-5-3-1-2-4-6-7/h3-6H,2H2,1H3,(H,14,15);1-3,5-6H,4H2
InChIKeyPQPZDULWVVWXJC-UHFFFAOYSA-N
MW344.34 g/mol
LogP4.62
Rot. Bonds3

About 1-ethyl-5-nitroindole-2-carboxylic acid;2-fluorocyclohepta-1,3,5-triene

1-ethyl-5-nitroindole-2-carboxylic acid;2-fluorocyclohepta-1,3,5-triene (PubChem CID 142911423) has the molecular formula C18H17FN2O4 and a molecular weight of 344.34 g/mol. Its IUPAC name is 1-ethyl-5-nitroindole-2-carboxylic acid;2-fluorocyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1-ethyl-5-nitroindole-2-carboxylic acid;2-fluorocyclohepta-1,3,5-triene
PubChem CID142911423
Molecular FormulaC18H17FN2O4
Molecular Weight344.34 g/mol
Exact Mass344.12
IUPAC Name1-ethyl-5-nitroindole-2-carboxylic acid;2-fluorocyclohepta-1,3,5-triene
SMILESCCn1c(C(=O)O)cc2cc([N+](=O)[O-])ccc21.FC1=CCC=CC=C1
InChIInChI=1S/C11H10N2O4.C7H7F/c1-2-12-9-4-3-8(13(16)17)5-7(9)6-10(12)11(14)15;8-7-5-3-1-2-4-6-7/h3-6H,2H2,1H3,(H,14,15);1-3,5-6H,4H2
InChIKeyPQPZDULWVVWXJC-UHFFFAOYSA-N
XLogP4.62
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 54.62
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 1-ethyl-5-nitroindole-2-carboxylic acid;2-fluorocyclohepta-1,3,5-triene 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

1-ethyl-5-nitroindole-2-carboxylate
CID 22381020
1-(2-hydroxyethyl)-5-nitroindole-2-carboxylic acid
CID 70281391
5-nitro-1-(2-phenylethyl)indole-2-carboxylic acid
CID 164627611
5-nitro-1-(4-phenylbutyl)indole-2-carboxylic acid
CID 164628172
1,5-diethylindole-2-carboxylic acid;ethane
CID 142207795
5-fluoro-1-[(3-nitrophenyl)methyl]indole-2-carboxylic acid
CID 22310932
ethyl 5-nitro-1-propylindole-2-carboxylate
CID 12068604
ethane;1-ethyl-5-propan-2-ylindole-2-carboxylic acid
CID 142207725
2-methyl-5-nitroindole-1-carboxylic acid
CID 22603625
2-(5-nitro-2-phenylindol-1-yl)butanoic acid
CID 67285037
(2-carboxyoxy-5-nitroindol-1-yl) ethyl carbonate
CID 57209643
1-ethyl-N,N-dimethyl-2-(pyrrolidine-1-carbonyl)indole-5-sulfonamide
CID 50801918

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-nitroindole-2-carboxylic acid;2-fluorocyclohepta-1,3,5-triene?
The IUPAC name of 1-ethyl-5-nitroindole-2-carboxylic acid;2-fluorocyclohepta-1,3,5-triene (CID 142911423) is 1-ethyl-5-nitroindole-2-carboxylic acid;2-fluorocyclohepta-1,3,5-triene.
What is the SMILES notation for 1-ethyl-5-nitroindole-2-carboxylic acid;2-fluorocyclohepta-1,3,5-triene?
The canonical SMILES for 1-ethyl-5-nitroindole-2-carboxylic acid;2-fluorocyclohepta-1,3,5-triene is CCn1c(C(=O)O)cc2cc([N+](=O)[O-])ccc21.FC1=CCC=CC=C1.
What is the InChIKey of 1-ethyl-5-nitroindole-2-carboxylic acid;2-fluorocyclohepta-1,3,5-triene?
The InChIKey is PQPZDULWVVWXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4.C7H7F/c1-2-12-9-4-3-8(13(16)17)5-7(9)6-10(12)11(14)15;8-7-5-3-1-2-4-6-7/h3-6H,2H2,1H3,(H,14,15);1-3,5-6H,4H2.
What are the key properties of 1-ethyl-5-nitroindole-2-carboxylic acid;2-fluorocyclohepta-1,3,5-triene?
1-ethyl-5-nitroindole-2-carboxylic acid;2-fluorocyclohepta-1,3,5-triene has a molecular weight of 344.34 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-nitroindole-2-carboxylic acid;2-fluorocyclohepta-1,3,5-triene is sourced from PubChem (CID 142911423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).