1-[7-(1H-benzimidazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione

C28H22FN5O3 — CID 507883

IUPAC1-[7-(1H-benzimidazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3nc4ccccc4[nH]3)ccc(F)c12
InChIInChI=1S/C28H22FN5O3/c29-20-11-10-18(26-31-21-8-4-5-9-22(21)32-26)24-23(20)19(16-30-24)25(35)28(37)34-14-12-33(13-15-34)27(36)17-6-2-1-3-7-17/h1-11,16,30H,12-15H2,(H,31,32)
InChIKeyAUWCFIZGHAFESH-UHFFFAOYSA-N
MW495.51 g/mol
LogP4.02
Rot. Bonds4

About 1-[7-(1H-benzimidazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione

1-[7-(1H-benzimidazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione (PubChem CID 507883) has the molecular formula C28H22FN5O3 and a molecular weight of 495.51 g/mol. Its IUPAC name is 1-[7-(1H-benzimidazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[7-(1H-benzimidazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
PubChem CID507883
Molecular FormulaC28H22FN5O3
Molecular Weight495.51 g/mol
Exact Mass495.17
IUPAC Name1-[7-(1H-benzimidazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3nc4ccccc4[nH]3)ccc(F)c12
InChIInChI=1S/C28H22FN5O3/c29-20-11-10-18(26-31-21-8-4-5-9-22(21)32-26)24-23(20)19(16-30-24)25(35)28(37)34-14-12-33(13-15-34)27(36)17-6-2-1-3-7-17/h1-11,16,30H,12-15H2,(H,31,32)
InChIKeyAUWCFIZGHAFESH-UHFFFAOYSA-N
XLogP4.02
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(1H-benzimidazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione?
The IUPAC name of 1-[7-(1H-benzimidazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione (CID 507883) is 1-[7-(1H-benzimidazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[7-(1H-benzimidazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-[7-(1H-benzimidazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3nc4ccccc4[nH]3)ccc(F)c12.
What is the InChIKey of 1-[7-(1H-benzimidazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione?
The InChIKey is AUWCFIZGHAFESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN5O3/c29-20-11-10-18(26-31-21-8-4-5-9-22(21)32-26)24-23(20)19(16-30-24)25(35)28(37)34-14-12-33(13-15-34)27(36)17-6-2-1-3-7-17/h1-11,16,30H,12-15H2,(H,31,32).
What are the key properties of 1-[7-(1H-benzimidazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione?
1-[7-(1H-benzimidazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione has a molecular weight of 495.51 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(1H-benzimidazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 507883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).