6-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]chromen-2-one

C25H26FN3O2 — CID 10159048

IUPAC6-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]chromen-2-one
SMILESO=c1ccc2cc(N3CCN(CCCCc4c[nH]c5ccc(F)cc45)CC3)ccc2o1
InChIInChI=1S/C25H26FN3O2/c26-20-5-7-23-22(16-20)19(17-27-23)3-1-2-10-28-11-13-29(14-12-28)21-6-8-24-18(15-21)4-9-25(30)31-24/h4-9,15-17,27H,1-3,10-14H2
InChIKeyCMCPGNNULUGJBT-UHFFFAOYSA-N
MW419.50 g/mol
LogP4.56
Rot. Bonds6

About 6-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]chromen-2-one

6-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]chromen-2-one (PubChem CID 10159048) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 6-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]chromen-2-one.

Molecular Properties

Compound Name6-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]chromen-2-one
PubChem CID10159048
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC Name6-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]chromen-2-one
SMILESO=c1ccc2cc(N3CCN(CCCCc4c[nH]c5ccc(F)cc45)CC3)ccc2o1
InChIInChI=1S/C25H26FN3O2/c26-20-5-7-23-22(16-20)19(17-27-23)3-1-2-10-28-11-13-29(14-12-28)21-6-8-24-18(15-21)4-9-25(30)31-24/h4-9,15-17,27H,1-3,10-14H2
InChIKeyCMCPGNNULUGJBT-UHFFFAOYSA-N
XLogP4.56
TPSA52.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]chromen-2-one?
The IUPAC name of 6-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]chromen-2-one (CID 10159048) is 6-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]chromen-2-one.
What is the SMILES notation for 6-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]chromen-2-one?
The canonical SMILES for 6-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]chromen-2-one is O=c1ccc2cc(N3CCN(CCCCc4c[nH]c5ccc(F)cc45)CC3)ccc2o1.
What is the InChIKey of 6-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]chromen-2-one?
The InChIKey is CMCPGNNULUGJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O2/c26-20-5-7-23-22(16-20)19(17-27-23)3-1-2-10-28-11-13-29(14-12-28)21-6-8-24-18(15-21)4-9-25(30)31-24/h4-9,15-17,27H,1-3,10-14H2.
What are the key properties of 6-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]chromen-2-one?
6-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]chromen-2-one has a molecular weight of 419.50 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(5-fluoro-1H-indol-3-yl)butyl]piperazin-1-yl]chromen-2-one is sourced from PubChem (CID 10159048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).