1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1H-2-benzothiophene-3,4'-piperidine]

C30H31FN2S — CID 10457448

IUPAC1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1H-2-benzothiophene-3,4'-piperidine]
SMILESFc1ccc(-n2cc(CCCCN3CCC4(CC3)SCc3ccccc34)c3ccccc32)cc1
InChIInChI=1S/C30H31FN2S/c31-25-12-14-26(15-13-25)33-21-23(27-9-2-4-11-29(27)33)7-5-6-18-32-19-16-30(17-20-32)28-10-3-1-8-24(28)22-34-30/h1-4,8-15,21H,5-7,16-20,22H2
InChIKeyREGUBJAOYCGJDZ-UHFFFAOYSA-N
MW470.66 g/mol
LogP7.33
Rot. Bonds6

About 1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1H-2-benzothiophene-3,4'-piperidine]

1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1H-2-benzothiophene-3,4'-piperidine] (PubChem CID 10457448) has the molecular formula C30H31FN2S and a molecular weight of 470.66 g/mol. Its IUPAC name is 1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1H-2-benzothiophene-3,4'-piperidine].

Molecular Properties

Compound Name1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1H-2-benzothiophene-3,4'-piperidine]
PubChem CID10457448
Molecular FormulaC30H31FN2S
Molecular Weight470.66 g/mol
Exact Mass470.22
IUPAC Name1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1H-2-benzothiophene-3,4'-piperidine]
SMILESFc1ccc(-n2cc(CCCCN3CCC4(CC3)SCc3ccccc34)c3ccccc32)cc1
InChIInChI=1S/C30H31FN2S/c31-25-12-14-26(15-13-25)33-21-23(27-9-2-4-11-29(27)33)7-5-6-18-32-19-16-30(17-20-32)28-10-3-1-8-24(28)22-34-30/h1-4,8-15,21H,5-7,16-20,22H2
InChIKeyREGUBJAOYCGJDZ-UHFFFAOYSA-N
XLogP7.33
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 57.33
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[1H-2-benzothiophene-3,4'-piperidine]?
The IUPAC name of 1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1H-2-benzothiophene-3,4'-piperidine] (CID 10457448) is 1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1H-2-benzothiophene-3,4'-piperidine].
What is the SMILES notation for 1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1H-2-benzothiophene-3,4'-piperidine]?
The canonical SMILES for 1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1H-2-benzothiophene-3,4'-piperidine] is Fc1ccc(-n2cc(CCCCN3CCC4(CC3)SCc3ccccc34)c3ccccc32)cc1.
What is the InChIKey of 1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1H-2-benzothiophene-3,4'-piperidine]?
The InChIKey is REGUBJAOYCGJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN2S/c31-25-12-14-26(15-13-25)33-21-23(27-9-2-4-11-29(27)33)7-5-6-18-32-19-16-30(17-20-32)28-10-3-1-8-24(28)22-34-30/h1-4,8-15,21H,5-7,16-20,22H2.
What are the key properties of 1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1H-2-benzothiophene-3,4'-piperidine]?
1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1H-2-benzothiophene-3,4'-piperidine] has a molecular weight of 470.66 g/mol, XLogP of 7.33, 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[1H-2-benzothiophene-3,4'-piperidine] is sourced from PubChem (CID 10457448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).