1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]

C31H33FN2O — CID 10322400

IUPAC1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCc1ccc2c(c1)COC21CCN(CCCCc2cn(-c3ccc(F)cc3)c3ccccc23)CC1
InChIInChI=1S/C31H33FN2O/c1-23-9-14-29-25(20-23)22-35-31(29)15-18-33(19-16-31)17-5-4-6-24-21-34(27-12-10-26(32)11-13-27)30-8-3-2-7-28(24)30/h2-3,7-14,20-21H,4-6,15-19,22H2,1H3
InChIKeyDCLIJJMBPKSDOC-UHFFFAOYSA-N
MW468.62 g/mol
LogP6.92
Rot. Bonds6

About 1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]

1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-6-methylspiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 10322400) 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]-6-methylspiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID10322400
Molecular FormulaC31H33FN2O
Molecular Weight468.62 g/mol
Exact Mass468.26
IUPAC Name1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCc1ccc2c(c1)COC21CCN(CCCCc2cn(-c3ccc(F)cc3)c3ccccc23)CC1
InChIInChI=1S/C31H33FN2O/c1-23-9-14-29-25(20-23)22-35-31(29)15-18-33(19-16-31)17-5-4-6-24-21-34(27-12-10-26(32)11-13-27)30-8-3-2-7-28(24)30/h2-3,7-14,20-21H,4-6,15-19,22H2,1H3
InChIKeyDCLIJJMBPKSDOC-UHFFFAOYSA-N
XLogP6.92
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 ≤ 56.92
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]-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-6-methylspiro[1H-2-benzofuran-3,4'-piperidine] (CID 10322400) is 1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-6-methylspiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-6-methylspiro[1H-2-benzofuran-3,4'-piperidine] is Cc1ccc2c(c1)COC21CCN(CCCCc2cn(-c3ccc(F)cc3)c3ccccc23)CC1.
What is the InChIKey of 1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is DCLIJJMBPKSDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN2O/c1-23-9-14-29-25(20-23)22-35-31(29)15-18-33(19-16-31)17-5-4-6-24-21-34(27-12-10-26(32)11-13-27)30-8-3-2-7-28(24)30/h2-3,7-14,20-21H,4-6,15-19,22H2,1H3.
What are the key properties of 1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]?
1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-6-methylspiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 468.62 g/mol, XLogP of 6.92, 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]-6-methylspiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 10322400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).