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

C26H31FN2O — CID 127038089

IUPAC1'-[4-[1-(2-fluoroethyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESFCCn1cc(CCCCN2CCC3(CC2)OCc2ccccc23)c2ccccc21
InChIInChI=1S/C26H31FN2O/c27-14-18-29-19-21(23-9-2-4-11-25(23)29)7-5-6-15-28-16-12-26(13-17-28)24-10-3-1-8-22(24)20-30-26/h1-4,8-11,19H,5-7,12-18,20H2
InChIKeyDGIDSZIWWGECRP-UHFFFAOYSA-N
MW406.55 g/mol
LogP5.45
Rot. Bonds7

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

1'-[4-[1-(2-fluoroethyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 127038089) has the molecular formula C26H31FN2O and a molecular weight of 406.55 g/mol. Its IUPAC name is 1'-[4-[1-(2-fluoroethyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-[4-[1-(2-fluoroethyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID127038089
Molecular FormulaC26H31FN2O
Molecular Weight406.55 g/mol
Exact Mass406.24
IUPAC Name1'-[4-[1-(2-fluoroethyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESFCCn1cc(CCCCN2CCC3(CC2)OCc2ccccc23)c2ccccc21
InChIInChI=1S/C26H31FN2O/c27-14-18-29-19-21(23-9-2-4-11-25(23)29)7-5-6-15-28-16-12-26(13-17-28)24-10-3-1-8-22(24)20-30-26/h1-4,8-11,19H,5-7,12-18,20H2
InChIKeyDGIDSZIWWGECRP-UHFFFAOYSA-N
XLogP5.45
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.55
LogP ≤ 55.45
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-(2-fluoroethyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-[4-[1-(2-fluoroethyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine] (CID 127038089) is 1'-[4-[1-(2-fluoroethyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-[4-[1-(2-fluoroethyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-[4-[1-(2-fluoroethyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine] is FCCn1cc(CCCCN2CCC3(CC2)OCc2ccccc23)c2ccccc21.
What is the InChIKey of 1'-[4-[1-(2-fluoroethyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is DGIDSZIWWGECRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O/c27-14-18-29-19-21(23-9-2-4-11-25(23)29)7-5-6-15-28-16-12-26(13-17-28)24-10-3-1-8-22(24)20-30-26/h1-4,8-11,19H,5-7,12-18,20H2.
What are the key properties of 1'-[4-[1-(2-fluoroethyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
1'-[4-[1-(2-fluoroethyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 406.55 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[4-[1-(2-fluoroethyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 127038089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).