1-[4-(6-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]heptane-1,2-dione

C20H24FN3O3 — CID 165074266

IUPAC1-[4-(6-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]heptane-1,2-dione
SMILESCCCCCC(=O)C(=O)N1CCN(C(=O)c2cc3ccc(F)cc3[nH]2)CC1
InChIInChI=1S/C20H24FN3O3/c1-2-3-4-5-18(25)20(27)24-10-8-23(9-11-24)19(26)17-12-14-6-7-15(21)13-16(14)22-17/h6-7,12-13,22H,2-5,8-11H2,1H3
InChIKeyUATHBUCYXASWJI-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.74
Rot. Bonds6

About 1-[4-(6-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]heptane-1,2-dione

1-[4-(6-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]heptane-1,2-dione (PubChem CID 165074266) has the molecular formula C20H24FN3O3 and a molecular weight of 373.43 g/mol. Its IUPAC name is 1-[4-(6-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]heptane-1,2-dione.

Molecular Properties

Compound Name1-[4-(6-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]heptane-1,2-dione
PubChem CID165074266
Molecular FormulaC20H24FN3O3
Molecular Weight373.43 g/mol
Exact Mass373.18
IUPAC Name1-[4-(6-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]heptane-1,2-dione
SMILESCCCCCC(=O)C(=O)N1CCN(C(=O)c2cc3ccc(F)cc3[nH]2)CC1
InChIInChI=1S/C20H24FN3O3/c1-2-3-4-5-18(25)20(27)24-10-8-23(9-11-24)19(26)17-12-14-6-7-15(21)13-16(14)22-17/h6-7,12-13,22H,2-5,8-11H2,1H3
InChIKeyUATHBUCYXASWJI-UHFFFAOYSA-N
XLogP2.74
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]heptane-1,2-dione?
The IUPAC name of 1-[4-(6-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]heptane-1,2-dione (CID 165074266) is 1-[4-(6-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]heptane-1,2-dione.
What is the SMILES notation for 1-[4-(6-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]heptane-1,2-dione?
The canonical SMILES for 1-[4-(6-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]heptane-1,2-dione is CCCCCC(=O)C(=O)N1CCN(C(=O)c2cc3ccc(F)cc3[nH]2)CC1.
What is the InChIKey of 1-[4-(6-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]heptane-1,2-dione?
The InChIKey is UATHBUCYXASWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O3/c1-2-3-4-5-18(25)20(27)24-10-8-23(9-11-24)19(26)17-12-14-6-7-15(21)13-16(14)22-17/h6-7,12-13,22H,2-5,8-11H2,1H3.
What are the key properties of 1-[4-(6-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]heptane-1,2-dione?
1-[4-(6-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]heptane-1,2-dione has a molecular weight of 373.43 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]heptane-1,2-dione is sourced from PubChem (CID 165074266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).