1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1,3-dihydroisochromene-4,4'-piperidine]

C31H33FN2O — CID 11754399

IUPAC1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1,3-dihydroisochromene-4,4'-piperidine]
SMILESFc1ccc(-n2cc(CCCCN3CCC4(CC3)COCc3ccccc34)c3ccccc32)cc1
InChIInChI=1S/C31H33FN2O/c32-26-12-14-27(15-13-26)34-21-24(28-9-2-4-11-30(28)34)7-5-6-18-33-19-16-31(17-20-33)23-35-22-25-8-1-3-10-29(25)31/h1-4,8-15,21H,5-7,16-20,22-23H2
InChIKeyMDRDZERYJPALET-UHFFFAOYSA-N
MW468.62 g/mol
LogP6.66
Rot. Bonds6

About 1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1,3-dihydroisochromene-4,4'-piperidine]

1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1,3-dihydroisochromene-4,4'-piperidine] (PubChem CID 11754399) has the molecular formula C31H33FN2O and a molecular weight of 468.62 g/mol. Its IUPAC name is 1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1,3-dihydroisochromene-4,4'-piperidine].

Molecular Properties

Compound Name1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1,3-dihydroisochromene-4,4'-piperidine]
PubChem CID11754399
Molecular FormulaC31H33FN2O
Molecular Weight468.62 g/mol
Exact Mass468.26
IUPAC Name1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1,3-dihydroisochromene-4,4'-piperidine]
SMILESFc1ccc(-n2cc(CCCCN3CCC4(CC3)COCc3ccccc34)c3ccccc32)cc1
InChIInChI=1S/C31H33FN2O/c32-26-12-14-27(15-13-26)34-21-24(28-9-2-4-11-30(28)34)7-5-6-18-33-19-16-31(17-20-33)23-35-22-25-8-1-3-10-29(25)31/h1-4,8-15,21H,5-7,16-20,22-23H2
InChIKeyMDRDZERYJPALET-UHFFFAOYSA-N
XLogP6.66
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.62
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1,3-dihydroisochromene-4,4'-piperidine]?
The IUPAC name of 1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1,3-dihydroisochromene-4,4'-piperidine] (CID 11754399) is 1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1,3-dihydroisochromene-4,4'-piperidine].
What is the SMILES notation for 1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1,3-dihydroisochromene-4,4'-piperidine]?
The canonical SMILES for 1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1,3-dihydroisochromene-4,4'-piperidine] is Fc1ccc(-n2cc(CCCCN3CCC4(CC3)COCc3ccccc34)c3ccccc32)cc1.
What is the InChIKey of 1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1,3-dihydroisochromene-4,4'-piperidine]?
The InChIKey is MDRDZERYJPALET-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN2O/c32-26-12-14-27(15-13-26)34-21-24(28-9-2-4-11-30(28)34)7-5-6-18-33-19-16-31(17-20-33)23-35-22-25-8-1-3-10-29(25)31/h1-4,8-15,21H,5-7,16-20,22-23H2.
What are the key properties of 1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1,3-dihydroisochromene-4,4'-piperidine]?
1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1,3-dihydroisochromene-4,4'-piperidine] has a molecular weight of 468.62 g/mol, XLogP of 6.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1,3-dihydroisochromene-4,4'-piperidine] is sourced from PubChem (CID 11754399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).