1-(4-fluorophenyl)-3-[4-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]butyl]indole

C31H30F2N2 — CID 15205887

IUPAC1-(4-fluorophenyl)-3-[4-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]butyl]indole
SMILESFc1ccc(C2=CC3CCC(C2)N3CCCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1
InChIInChI=1S/C31H30F2N2/c32-25-10-8-22(9-11-25)24-19-28-16-17-29(20-24)34(28)18-4-3-5-23-21-35(27-14-12-26(33)13-15-27)31-7-2-1-6-30(23)31/h1-2,6-15,19,21,28-29H,3-5,16-18,20H2
InChIKeyNRZHEKZOMMPQDG-UHFFFAOYSA-N
MW468.59 g/mol
LogP7.55
Rot. Bonds7

About 1-(4-fluorophenyl)-3-[4-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]butyl]indole

1-(4-fluorophenyl)-3-[4-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]butyl]indole (PubChem CID 15205887) has the molecular formula C31H30F2N2 and a molecular weight of 468.59 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[4-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]butyl]indole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[4-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]butyl]indole
PubChem CID15205887
Molecular FormulaC31H30F2N2
Molecular Weight468.59 g/mol
Exact Mass468.24
IUPAC Name1-(4-fluorophenyl)-3-[4-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]butyl]indole
SMILESFc1ccc(C2=CC3CCC(C2)N3CCCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1
InChIInChI=1S/C31H30F2N2/c32-25-10-8-22(9-11-25)24-19-28-16-17-29(20-24)34(28)18-4-3-5-23-21-35(27-14-12-26(33)13-15-27)31-7-2-1-6-30(23)31/h1-2,6-15,19,21,28-29H,3-5,16-18,20H2
InChIKeyNRZHEKZOMMPQDG-UHFFFAOYSA-N
XLogP7.55
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(4-fluorophenyl)-3-[4-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]butyl]indole?
The IUPAC name of 1-(4-fluorophenyl)-3-[4-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]butyl]indole (CID 15205887) is 1-(4-fluorophenyl)-3-[4-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]butyl]indole.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[4-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]butyl]indole?
The canonical SMILES for 1-(4-fluorophenyl)-3-[4-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]butyl]indole is Fc1ccc(C2=CC3CCC(C2)N3CCCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[4-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]butyl]indole?
The InChIKey is NRZHEKZOMMPQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N2/c32-25-10-8-22(9-11-25)24-19-28-16-17-29(20-24)34(28)18-4-3-5-23-21-35(27-14-12-26(33)13-15-27)31-7-2-1-6-30(23)31/h1-2,6-15,19,21,28-29H,3-5,16-18,20H2.
What are the key properties of 1-(4-fluorophenyl)-3-[4-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]butyl]indole?
1-(4-fluorophenyl)-3-[4-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]butyl]indole has a molecular weight of 468.59 g/mol, XLogP of 7.55, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[4-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]butyl]indole is sourced from PubChem (CID 15205887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).