4-nitro-1-[(3-propylimidazol-4-yl)methyl]indole

C15H16N4O2 — CID 116623371

IUPAC4-nitro-1-[(3-propylimidazol-4-yl)methyl]indole
SMILESCCCn1cncc1Cn1ccc2c([N+](=O)[O-])cccc21
InChIInChI=1S/C15H16N4O2/c1-2-7-18-11-16-9-12(18)10-17-8-6-13-14(17)4-3-5-15(13)19(20)21/h3-6,8-9,11H,2,7,10H2,1H3
InChIKeyAQCWABHALZYKQC-UHFFFAOYSA-N
MW284.32 g/mol
LogP3.20
Rot. Bonds5

About 4-nitro-1-[(3-propylimidazol-4-yl)methyl]indole

4-nitro-1-[(3-propylimidazol-4-yl)methyl]indole (PubChem CID 116623371) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 4-nitro-1-[(3-propylimidazol-4-yl)methyl]indole.

Molecular Properties

Compound Name4-nitro-1-[(3-propylimidazol-4-yl)methyl]indole
PubChem CID116623371
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name4-nitro-1-[(3-propylimidazol-4-yl)methyl]indole
SMILESCCCn1cncc1Cn1ccc2c([N+](=O)[O-])cccc21
InChIInChI=1S/C15H16N4O2/c1-2-7-18-11-16-9-12(18)10-17-8-6-13-14(17)4-3-5-15(13)19(20)21/h3-6,8-9,11H,2,7,10H2,1H3
InChIKeyAQCWABHALZYKQC-UHFFFAOYSA-N
XLogP3.20
TPSA65.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 53.20
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'}

Analyze 4-nitro-1-[(3-propylimidazol-4-yl)methyl]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-[(3-propylimidazol-4-yl)methyl]indole?
The IUPAC name of 4-nitro-1-[(3-propylimidazol-4-yl)methyl]indole (CID 116623371) is 4-nitro-1-[(3-propylimidazol-4-yl)methyl]indole.
What is the SMILES notation for 4-nitro-1-[(3-propylimidazol-4-yl)methyl]indole?
The canonical SMILES for 4-nitro-1-[(3-propylimidazol-4-yl)methyl]indole is CCCn1cncc1Cn1ccc2c([N+](=O)[O-])cccc21.
What is the InChIKey of 4-nitro-1-[(3-propylimidazol-4-yl)methyl]indole?
The InChIKey is AQCWABHALZYKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-2-7-18-11-16-9-12(18)10-17-8-6-13-14(17)4-3-5-15(13)19(20)21/h3-6,8-9,11H,2,7,10H2,1H3.
What are the key properties of 4-nitro-1-[(3-propylimidazol-4-yl)methyl]indole?
4-nitro-1-[(3-propylimidazol-4-yl)methyl]indole has a molecular weight of 284.32 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-[(3-propylimidazol-4-yl)methyl]indole is sourced from PubChem (CID 116623371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).