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

C31H30F4N2O — CID 10346661

IUPAC1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESFc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccc(C(F)(F)F)cc34)c3ccccc32)cc1
InChIInChI=1S/C31H30F4N2O/c32-25-10-12-26(13-11-25)37-20-22(27-6-1-2-7-29(27)37)5-3-4-16-36-17-14-30(15-18-36)28-19-24(31(33,34)35)9-8-23(28)21-38-30/h1-2,6-13,19-20H,3-5,14-18,21H2
InChIKeyAPVFTNRKXVIFQR-UHFFFAOYSA-N
MW522.59 g/mol
LogP7.63
Rot. Bonds6

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

1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 10346661) has the molecular formula C31H30F4N2O and a molecular weight of 522.59 g/mol. Its IUPAC name is 1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID10346661
Molecular FormulaC31H30F4N2O
Molecular Weight522.59 g/mol
Exact Mass522.23
IUPAC Name1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESFc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccc(C(F)(F)F)cc34)c3ccccc32)cc1
InChIInChI=1S/C31H30F4N2O/c32-25-10-12-26(13-11-25)37-20-22(27-6-1-2-7-29(27)37)5-3-4-16-36-17-14-30(15-18-36)28-19-24(31(33,34)35)9-8-23(28)21-38-30/h1-2,6-13,19-20H,3-5,14-18,21H2
InChIKeyAPVFTNRKXVIFQR-UHFFFAOYSA-N
XLogP7.63
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.59
LogP ≤ 57.63
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]-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine] (CID 10346661) is 1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine] is Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccc(C(F)(F)F)cc34)c3ccccc32)cc1.
What is the InChIKey of 1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is APVFTNRKXVIFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F4N2O/c32-25-10-12-26(13-11-25)37-20-22(27-6-1-2-7-29(27)37)5-3-4-16-36-17-14-30(15-18-36)28-19-24(31(33,34)35)9-8-23(28)21-38-30/h1-2,6-13,19-20H,3-5,14-18,21H2.
What are the key properties of 1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 522.59 g/mol, XLogP of 7.63, 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]-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 10346661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).