6-indol-1-yl-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridazin-3-one

C27H28F3N5O — CID 44579538

IUPAC6-indol-1-yl-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridazin-3-one
SMILESO=c1ccc(-n2ccc3ccccc32)nn1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H28F3N5O/c28-27(29,30)22-7-5-8-23(20-22)33-18-16-32(17-19-33)13-3-4-14-35-26(36)11-10-25(31-35)34-15-12-21-6-1-2-9-24(21)34/h1-2,5-12,15,20H,3-4,13-14,16-19H2
InChIKeyMKHSUBPUHSIMQZ-UHFFFAOYSA-N
MW495.55 g/mol
LogP4.81
Rot. Bonds7

About 6-indol-1-yl-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridazin-3-one

6-indol-1-yl-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridazin-3-one (PubChem CID 44579538) has the molecular formula C27H28F3N5O and a molecular weight of 495.55 g/mol. Its IUPAC name is 6-indol-1-yl-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridazin-3-one.

Molecular Properties

Compound Name6-indol-1-yl-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridazin-3-one
PubChem CID44579538
Molecular FormulaC27H28F3N5O
Molecular Weight495.55 g/mol
Exact Mass495.22
IUPAC Name6-indol-1-yl-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridazin-3-one
SMILESO=c1ccc(-n2ccc3ccccc32)nn1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H28F3N5O/c28-27(29,30)22-7-5-8-23(20-22)33-18-16-32(17-19-33)13-3-4-14-35-26(36)11-10-25(31-35)34-15-12-21-6-1-2-9-24(21)34/h1-2,5-12,15,20H,3-4,13-14,16-19H2
InChIKeyMKHSUBPUHSIMQZ-UHFFFAOYSA-N
XLogP4.81
TPSA46.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-indol-1-yl-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridazin-3-one?
The IUPAC name of 6-indol-1-yl-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridazin-3-one (CID 44579538) is 6-indol-1-yl-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridazin-3-one.
What is the SMILES notation for 6-indol-1-yl-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridazin-3-one?
The canonical SMILES for 6-indol-1-yl-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridazin-3-one is O=c1ccc(-n2ccc3ccccc32)nn1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 6-indol-1-yl-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridazin-3-one?
The InChIKey is MKHSUBPUHSIMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O/c28-27(29,30)22-7-5-8-23(20-22)33-18-16-32(17-19-33)13-3-4-14-35-26(36)11-10-25(31-35)34-15-12-21-6-1-2-9-24(21)34/h1-2,5-12,15,20H,3-4,13-14,16-19H2.
What are the key properties of 6-indol-1-yl-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridazin-3-one?
6-indol-1-yl-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridazin-3-one has a molecular weight of 495.55 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-indol-1-yl-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridazin-3-one is sourced from PubChem (CID 44579538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).