2-amino-N-[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-6-yl]acetamide

C25H18BrN5O — CID 58882330

IUPAC2-amino-N-[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-6-yl]acetamide
SMILESNCC(=O)Nc1ccc2c(c1)c1ccccc1c1nc(-c3c[nH]c4ccc(Br)cc34)[nH]c21
InChIInChI=1S/C25H18BrN5O/c26-13-5-8-21-19(9-13)20(12-28-21)25-30-23-16-4-2-1-3-15(16)18-10-14(29-22(32)11-27)6-7-17(18)24(23)31-25/h1-10,12,28H,11,27H2,(H,29,32)(H,30,31)
InChIKeyIRWDRLWQNSEWOD-UHFFFAOYSA-N
MW484.36 g/mol
LogP5.68
Rot. Bonds3

About 2-amino-N-[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-6-yl]acetamide

2-amino-N-[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-6-yl]acetamide (PubChem CID 58882330) 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)-3H-phenanthro[9,10-d]imidazol-6-yl]acetamide.

Molecular Properties

Compound Name2-amino-N-[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-6-yl]acetamide
PubChem CID58882330
Molecular FormulaC25H18BrN5O
Molecular Weight484.36 g/mol
Exact Mass483.07
IUPAC Name2-amino-N-[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-6-yl]acetamide
SMILESNCC(=O)Nc1ccc2c(c1)c1ccccc1c1nc(-c3c[nH]c4ccc(Br)cc34)[nH]c21
InChIInChI=1S/C25H18BrN5O/c26-13-5-8-21-19(9-13)20(12-28-21)25-30-23-16-4-2-1-3-15(16)18-10-14(29-22(32)11-27)6-7-17(18)24(23)31-25/h1-10,12,28H,11,27H2,(H,29,32)(H,30,31)
InChIKeyIRWDRLWQNSEWOD-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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Related Compounds

2-(5-bromo-1H-indol-3-yl)-1H-phenanthro(9,10-d)imidazole
CID 11851317
2-(1H-imidazol-5-yl)-N-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]acetamide
CID 44530742
5-Bromo-3-(4,5-diphenyl-1H-imidazol-2-yl)-1H-indole
CID 1099092
5-bromo-3-[5-(4-fluorophenyl)-4-phenyl-1H-imidazol-2-yl]-1H-indole
CID 1253579
1-[7-Bromo-1-(3H-imidazol-4-ylmethyl)-3-naphthalen-2-ylmethyl-1,2,3,5-tetrahydro-benzo[e][1,4]diazepin-4-yl]-ethanone
CID 11526961
2-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1H-benzimidazole
CID 141393495
5-bromo-2-[3-[(4-phenylphenyl)methyl]imidazol-4-yl]-1H-indole
CID 145959475
3-[4,5-bis(4-phenylphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole
CID 10257358
3-[4,5-bis(4-bromophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole
CID 11180628
5-bromo-3-[5-(4-bromophenyl)-4-phenyl-1H-imidazol-2-yl]-1H-indole
CID 11248920
4-[2-(5-bromo-1H-indol-3-yl)-4-[4-(dimethylamino)phenyl]-1H-imidazol-5-yl]-N,N-dimethylaniline
CID 11386485
5-bromo-3-[4-phenyl-5-(4-phenylphenyl)-1H-imidazol-2-yl]-1H-indole
CID 11420438

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-6-yl]acetamide?
The IUPAC name of 2-amino-N-[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-6-yl]acetamide (CID 58882330) is 2-amino-N-[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-6-yl]acetamide.
What is the SMILES notation for 2-amino-N-[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-6-yl]acetamide?
The canonical SMILES for 2-amino-N-[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-6-yl]acetamide is NCC(=O)Nc1ccc2c(c1)c1ccccc1c1nc(-c3c[nH]c4ccc(Br)cc34)[nH]c21.
What is the InChIKey of 2-amino-N-[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-6-yl]acetamide?
The InChIKey is IRWDRLWQNSEWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrN5O/c26-13-5-8-21-19(9-13)20(12-28-21)25-30-23-16-4-2-1-3-15(16)18-10-14(29-22(32)11-27)6-7-17(18)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)-3H-phenanthro[9,10-d]imidazol-6-yl]acetamide?
2-amino-N-[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-6-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)-3H-phenanthro[9,10-d]imidazol-6-yl]acetamide is sourced from PubChem (CID 58882330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).