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

C30H30F2N2O — CID 10322581

IUPAC5-fluoro-1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESFc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccc(F)cc34)c3ccccc32)cc1
InChIInChI=1S/C30H30F2N2O/c31-24-10-12-26(13-11-24)34-20-22(27-6-1-2-7-29(27)34)5-3-4-16-33-17-14-30(15-18-33)28-19-25(32)9-8-23(28)21-35-30/h1-2,6-13,19-20H,3-5,14-18,21H2
InChIKeyMVLXAYRBVZMIAU-UHFFFAOYSA-N
MW472.58 g/mol
LogP6.75
Rot. Bonds6

About 5-fluoro-1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]

5-fluoro-1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 10322581) has the molecular formula C30H30F2N2O and a molecular weight of 472.58 g/mol. Its IUPAC name is 5-fluoro-1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name5-fluoro-1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID10322581
Molecular FormulaC30H30F2N2O
Molecular Weight472.58 g/mol
Exact Mass472.23
IUPAC Name5-fluoro-1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESFc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccc(F)cc34)c3ccccc32)cc1
InChIInChI=1S/C30H30F2N2O/c31-24-10-12-26(13-11-24)34-20-22(27-6-1-2-7-29(27)34)5-3-4-16-33-17-14-30(15-18-33)28-19-25(32)9-8-23(28)21-35-30/h1-2,6-13,19-20H,3-5,14-18,21H2
InChIKeyMVLXAYRBVZMIAU-UHFFFAOYSA-N
XLogP6.75
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.58
LogP ≤ 56.75
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 5-fluoro-1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 5-fluoro-1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine] (CID 10322581) is 5-fluoro-1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 5-fluoro-1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 5-fluoro-1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine] is Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccc(F)cc34)c3ccccc32)cc1.
What is the InChIKey of 5-fluoro-1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is MVLXAYRBVZMIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N2O/c31-24-10-12-26(13-11-24)34-20-22(27-6-1-2-7-29(27)34)5-3-4-16-33-17-14-30(15-18-33)28-19-25(32)9-8-23(28)21-35-30/h1-2,6-13,19-20H,3-5,14-18,21H2.
What are the key properties of 5-fluoro-1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
5-fluoro-1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 472.58 g/mol, XLogP of 6.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 10322581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).