2-amino-1-[2-(5-bromo-1H-indol-3-yl)phenanthro[9,10-d]imidazol-3-yl]ethanone

C25H17BrN4O — CID 58882284

IUPAC2-amino-1-[2-(5-bromo-1H-indol-3-yl)phenanthro[9,10-d]imidazol-3-yl]ethanone
SMILESNCC(=O)n1c(-c2c[nH]c3ccc(Br)cc23)nc2c3ccccc3c3ccccc3c21
InChIInChI=1S/C25H17BrN4O/c26-14-9-10-21-19(11-14)20(13-28-21)25-29-23-17-7-3-1-5-15(17)16-6-2-4-8-18(16)24(23)30(25)22(31)12-27/h1-11,13,28H,12,27H2
InChIKeyAYDDPBHPWYONJE-UHFFFAOYSA-N
MW469.34 g/mol
LogP5.85
Rot. Bonds2

About 2-amino-1-[2-(5-bromo-1H-indol-3-yl)phenanthro[9,10-d]imidazol-3-yl]ethanone

2-amino-1-[2-(5-bromo-1H-indol-3-yl)phenanthro[9,10-d]imidazol-3-yl]ethanone (PubChem CID 58882284) has the molecular formula C25H17BrN4O and a molecular weight of 469.34 g/mol. Its IUPAC name is 2-amino-1-[2-(5-bromo-1H-indol-3-yl)phenanthro[9,10-d]imidazol-3-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[2-(5-bromo-1H-indol-3-yl)phenanthro[9,10-d]imidazol-3-yl]ethanone
PubChem CID58882284
Molecular FormulaC25H17BrN4O
Molecular Weight469.34 g/mol
Exact Mass468.06
IUPAC Name2-amino-1-[2-(5-bromo-1H-indol-3-yl)phenanthro[9,10-d]imidazol-3-yl]ethanone
SMILESNCC(=O)n1c(-c2c[nH]c3ccc(Br)cc23)nc2c3ccccc3c3ccccc3c21
InChIInChI=1S/C25H17BrN4O/c26-14-9-10-21-19(11-14)20(13-28-21)25-29-23-17-7-3-1-5-15(17)16-6-2-4-8-18(16)24(23)30(25)22(31)12-27/h1-11,13,28H,12,27H2
InChIKeyAYDDPBHPWYONJE-UHFFFAOYSA-N
XLogP5.85
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.34
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-amino-1-[2-(5-bromo-1H-indol-3-yl)phenanthro[9,10-d]imidazol-3-yl]ethanone 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 2-amino-1-[2-(5-bromo-1H-indol-3-yl)phenanthro[9,10-d]imidazol-3-yl]ethanone?
The IUPAC name of 2-amino-1-[2-(5-bromo-1H-indol-3-yl)phenanthro[9,10-d]imidazol-3-yl]ethanone (CID 58882284) is 2-amino-1-[2-(5-bromo-1H-indol-3-yl)phenanthro[9,10-d]imidazol-3-yl]ethanone.
What is the SMILES notation for 2-amino-1-[2-(5-bromo-1H-indol-3-yl)phenanthro[9,10-d]imidazol-3-yl]ethanone?
The canonical SMILES for 2-amino-1-[2-(5-bromo-1H-indol-3-yl)phenanthro[9,10-d]imidazol-3-yl]ethanone is NCC(=O)n1c(-c2c[nH]c3ccc(Br)cc23)nc2c3ccccc3c3ccccc3c21.
What is the InChIKey of 2-amino-1-[2-(5-bromo-1H-indol-3-yl)phenanthro[9,10-d]imidazol-3-yl]ethanone?
The InChIKey is AYDDPBHPWYONJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrN4O/c26-14-9-10-21-19(11-14)20(13-28-21)25-29-23-17-7-3-1-5-15(17)16-6-2-4-8-18(16)24(23)30(25)22(31)12-27/h1-11,13,28H,12,27H2.
What are the key properties of 2-amino-1-[2-(5-bromo-1H-indol-3-yl)phenanthro[9,10-d]imidazol-3-yl]ethanone?
2-amino-1-[2-(5-bromo-1H-indol-3-yl)phenanthro[9,10-d]imidazol-3-yl]ethanone has a molecular weight of 469.34 g/mol, XLogP of 5.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[2-(5-bromo-1H-indol-3-yl)phenanthro[9,10-d]imidazol-3-yl]ethanone is sourced from PubChem (CID 58882284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).