2-(4-ethylphenyl)-5-nitro-1H-indole-3-carbaldehyde

C17H14N2O3 — CID 3736320

IUPAC2-(4-ethylphenyl)-5-nitro-1H-indole-3-carbaldehyde
SMILESCCc1ccc(-c2[nH]c3ccc([N+](=O)[O-])cc3c2C=O)cc1
InChIInChI=1S/C17H14N2O3/c1-2-11-3-5-12(6-4-11)17-15(10-20)14-9-13(19(21)22)7-8-16(14)18-17/h3-10,18H,2H2,1H3
InChIKeyIBULEJOTFFDIRH-UHFFFAOYSA-N
MW294.31 g/mol
LogP4.12
Rot. Bonds4

About 2-(4-ethylphenyl)-5-nitro-1H-indole-3-carbaldehyde

2-(4-ethylphenyl)-5-nitro-1H-indole-3-carbaldehyde (PubChem CID 3736320) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-5-nitro-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name2-(4-ethylphenyl)-5-nitro-1H-indole-3-carbaldehyde
PubChem CID3736320
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name2-(4-ethylphenyl)-5-nitro-1H-indole-3-carbaldehyde
SMILESCCc1ccc(-c2[nH]c3ccc([N+](=O)[O-])cc3c2C=O)cc1
InChIInChI=1S/C17H14N2O3/c1-2-11-3-5-12(6-4-11)17-15(10-20)14-9-13(19(21)22)7-8-16(14)18-17/h3-10,18H,2H2,1H3
InChIKeyIBULEJOTFFDIRH-UHFFFAOYSA-N
XLogP4.12
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(4-ethylphenyl)-5-nitro-1H-indole-3-carbaldehyde 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

6-Formylindolo(3,2-b)carbazole
CID 1863
Alsterpaullone
CID 5005498
3-Formyl-2-methylindole
CID 73166
2-Phenylindole-3-carboxaldehyde
CID 613305
1-(2-Phenyl-1H-indol-3-yl)ethanone
CID 613364
1H-Indole-3-carboxaldehyde, 1-methoxy-2-phenyl-
CID 84728
N-(p-methylbenzyl)-5-nitroindol-3-ylglyoxylamide
CID 16124785
Carbazoquinocin C
CID 10335508
2-methyl-5-nitro-1H-indole-3-carbaldehyde
CID 609359
2-(4-Fluorophenyl)-1H-indole-3-carboxaldehyde
CID 617264
2-(tert-butyl)-1H-indole-3-carbaldehyde
CID 2760965
N-benzyl-2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide
CID 10426330

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-5-nitro-1H-indole-3-carbaldehyde?
The IUPAC name of 2-(4-ethylphenyl)-5-nitro-1H-indole-3-carbaldehyde (CID 3736320) is 2-(4-ethylphenyl)-5-nitro-1H-indole-3-carbaldehyde.
What is the SMILES notation for 2-(4-ethylphenyl)-5-nitro-1H-indole-3-carbaldehyde?
The canonical SMILES for 2-(4-ethylphenyl)-5-nitro-1H-indole-3-carbaldehyde is CCc1ccc(-c2[nH]c3ccc([N+](=O)[O-])cc3c2C=O)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-5-nitro-1H-indole-3-carbaldehyde?
The InChIKey is IBULEJOTFFDIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-2-11-3-5-12(6-4-11)17-15(10-20)14-9-13(19(21)22)7-8-16(14)18-17/h3-10,18H,2H2,1H3.
What are the key properties of 2-(4-ethylphenyl)-5-nitro-1H-indole-3-carbaldehyde?
2-(4-ethylphenyl)-5-nitro-1H-indole-3-carbaldehyde has a molecular weight of 294.31 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-5-nitro-1H-indole-3-carbaldehyde is sourced from PubChem (CID 3736320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).