2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-imidazole-5-carboxylic acid

C25H20FN5O5 — CID 18519734

IUPAC2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-imidazole-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)[nH]1
InChIInChI=1S/C25H20FN5O5/c26-17-7-6-15(22-28-13-18(29-22)25(35)36)20-19(17)16(12-27-20)21(32)24(34)31-10-8-30(9-11-31)23(33)14-4-2-1-3-5-14/h1-7,12-13,27H,8-11H2,(H,28,29)(H,35,36)
InChIKeyWKBYMIPLDPGGEW-UHFFFAOYSA-N
MW489.46 g/mol
LogP2.56
Rot. Bonds5

About 2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-imidazole-5-carboxylic acid

2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-imidazole-5-carboxylic acid (PubChem CID 18519734) has the molecular formula C25H20FN5O5 and a molecular weight of 489.46 g/mol. Its IUPAC name is 2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-imidazole-5-carboxylic acid
PubChem CID18519734
Molecular FormulaC25H20FN5O5
Molecular Weight489.46 g/mol
Exact Mass489.14
IUPAC Name2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-imidazole-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)[nH]1
InChIInChI=1S/C25H20FN5O5/c26-17-7-6-15(22-28-13-18(29-22)25(35)36)20-19(17)16(12-27-20)21(32)24(34)31-10-8-30(9-11-31)23(33)14-4-2-1-3-5-14/h1-7,12-13,27H,8-11H2,(H,28,29)(H,35,36)
InChIKeyWKBYMIPLDPGGEW-UHFFFAOYSA-N
XLogP2.56
TPSA139.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.46
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-imidazole-5-carboxylic acid 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-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-imidazole-5-carboxylic acid?
The IUPAC name of 2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-imidazole-5-carboxylic acid (CID 18519734) is 2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-imidazole-5-carboxylic acid is O=C(O)c1cnc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)[nH]1.
What is the InChIKey of 2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-imidazole-5-carboxylic acid?
The InChIKey is WKBYMIPLDPGGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O5/c26-17-7-6-15(22-28-13-18(29-22)25(35)36)20-19(17)16(12-27-20)21(32)24(34)31-10-8-30(9-11-31)23(33)14-4-2-1-3-5-14/h1-7,12-13,27H,8-11H2,(H,28,29)(H,35,36).
What are the key properties of 2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-imidazole-5-carboxylic acid?
2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-imidazole-5-carboxylic acid has a molecular weight of 489.46 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 18519734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).