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

C25H18BrN5O — CID 58882242

IUPAC2-amino-N-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]acetamide
SMILESNCC(=O)Nc1ccc2c3ccccc3c3[nH]c(-c4c[nH]c5ccc(Br)cc45)nc3c2c1
InChIInChI=1S/C25H18BrN5O/c26-13-5-8-21-18(9-13)20(12-28-21)25-30-23-17-4-2-1-3-15(17)16-7-6-14(29-22(32)11-27)10-19(16)24(23)31-25/h1-10,12,28H,11,27H2,(H,29,32)(H,30,31)
InChIKeyAVZBJRULTVCORJ-UHFFFAOYSA-N
MW484.36 g/mol
LogP5.68
Rot. Bonds3

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

2-amino-N-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]acetamide (PubChem CID 58882242) has the molecular formula C25H18BrN5O and a molecular weight of 484.36 g/mol. Its IUPAC name is 2-amino-N-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]acetamide.

Molecular Properties

Compound Name2-amino-N-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]acetamide
PubChem CID58882242
Molecular FormulaC25H18BrN5O
Molecular Weight484.36 g/mol
Exact Mass483.07
IUPAC Name2-amino-N-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]acetamide
SMILESNCC(=O)Nc1ccc2c3ccccc3c3[nH]c(-c4c[nH]c5ccc(Br)cc45)nc3c2c1
InChIInChI=1S/C25H18BrN5O/c26-13-5-8-21-18(9-13)20(12-28-21)25-30-23-17-4-2-1-3-15(17)16-7-6-14(29-22(32)11-27)10-19(16)24(23)31-25/h1-10,12,28H,11,27H2,(H,29,32)(H,30,31)
InChIKeyAVZBJRULTVCORJ-UHFFFAOYSA-N
XLogP5.68
TPSA99.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.36
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]acetamide?
The IUPAC name of 2-amino-N-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]acetamide (CID 58882242) is 2-amino-N-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]acetamide.
What is the SMILES notation for 2-amino-N-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]acetamide?
The canonical SMILES for 2-amino-N-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]acetamide is NCC(=O)Nc1ccc2c3ccccc3c3[nH]c(-c4c[nH]c5ccc(Br)cc45)nc3c2c1.
What is the InChIKey of 2-amino-N-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]acetamide?
The InChIKey is AVZBJRULTVCORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrN5O/c26-13-5-8-21-18(9-13)20(12-28-21)25-30-23-17-4-2-1-3-15(17)16-7-6-14(29-22(32)11-27)10-19(16)24(23)31-25/h1-10,12,28H,11,27H2,(H,29,32)(H,30,31).
What are the key properties of 2-amino-N-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]acetamide?
2-amino-N-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]acetamide has a molecular weight of 484.36 g/mol, XLogP of 5.68, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]acetamide is sourced from PubChem (CID 58882242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).