3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-1H-indole-7-carboxamide

C26H28FN5O4 — CID 507863

IUPAC3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-1H-indole-7-carboxamide
SMILESCN(C)CCNC(=O)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C26H28FN5O4/c1-30(2)11-10-28-24(34)18-8-9-20(27)21-19(16-29-22(18)21)23(33)26(36)32-14-12-31(13-15-32)25(35)17-6-4-3-5-7-17/h3-9,16,29H,10-15H2,1-2H3,(H,28,34)
InChIKeySKRVKNLFPOFOCT-UHFFFAOYSA-N
MW493.54 g/mol
LogP1.77
Rot. Bonds7

About 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-1H-indole-7-carboxamide

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-1H-indole-7-carboxamide (PubChem CID 507863) has the molecular formula C26H28FN5O4 and a molecular weight of 493.54 g/mol. Its IUPAC name is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-1H-indole-7-carboxamide
PubChem CID507863
Molecular FormulaC26H28FN5O4
Molecular Weight493.54 g/mol
Exact Mass493.21
IUPAC Name3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-1H-indole-7-carboxamide
SMILESCN(C)CCNC(=O)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C26H28FN5O4/c1-30(2)11-10-28-24(34)18-8-9-20(27)21-19(16-29-22(18)21)23(33)26(36)32-14-12-31(13-15-32)25(35)17-6-4-3-5-7-17/h3-9,16,29H,10-15H2,1-2H3,(H,28,34)
InChIKeySKRVKNLFPOFOCT-UHFFFAOYSA-N
XLogP1.77
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-1H-indole-7-carboxamide 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 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-1H-indole-7-carboxamide?
The IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-1H-indole-7-carboxamide (CID 507863) is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-1H-indole-7-carboxamide.
What is the SMILES notation for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-1H-indole-7-carboxamide?
The canonical SMILES for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-1H-indole-7-carboxamide is CN(C)CCNC(=O)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.
What is the InChIKey of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-1H-indole-7-carboxamide?
The InChIKey is SKRVKNLFPOFOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O4/c1-30(2)11-10-28-24(34)18-8-9-20(27)21-19(16-29-22(18)21)23(33)26(36)32-14-12-31(13-15-32)25(35)17-6-4-3-5-7-17/h3-9,16,29H,10-15H2,1-2H3,(H,28,34).
What are the key properties of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-1H-indole-7-carboxamide?
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-1H-indole-7-carboxamide has a molecular weight of 493.54 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-1H-indole-7-carboxamide is sourced from PubChem (CID 507863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).