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

C28H29FN2OS — CID 22012251

IUPAC1'-[4-(5-fluoro-1-thiophen-3-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESFc1ccc2c(c1)c(CCCCN1CCC3(CC1)OCc1ccccc13)cn2-c1ccsc1
InChIInChI=1S/C28H29FN2OS/c29-23-8-9-27-25(17-23)21(18-31(27)24-10-16-33-20-24)5-3-4-13-30-14-11-28(12-15-30)26-7-2-1-6-22(26)19-32-28/h1-2,6-10,16-18,20H,3-5,11-15,19H2
InChIKeyIIDDIAXBHWDECA-UHFFFAOYSA-N
MW460.62 g/mol
LogP6.68
Rot. Bonds6

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

1'-[4-(5-fluoro-1-thiophen-3-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 22012251) has the molecular formula C28H29FN2OS and a molecular weight of 460.62 g/mol. Its IUPAC name is 1'-[4-(5-fluoro-1-thiophen-3-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-[4-(5-fluoro-1-thiophen-3-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID22012251
Molecular FormulaC28H29FN2OS
Molecular Weight460.62 g/mol
Exact Mass460.20
IUPAC Name1'-[4-(5-fluoro-1-thiophen-3-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESFc1ccc2c(c1)c(CCCCN1CCC3(CC1)OCc1ccccc13)cn2-c1ccsc1
InChIInChI=1S/C28H29FN2OS/c29-23-8-9-27-25(17-23)21(18-31(27)24-10-16-33-20-24)5-3-4-13-30-14-11-28(12-15-30)26-7-2-1-6-22(26)19-32-28/h1-2,6-10,16-18,20H,3-5,11-15,19H2
InChIKeyIIDDIAXBHWDECA-UHFFFAOYSA-N
XLogP6.68
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(5-fluoro-1-thiophen-3-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-[4-(5-fluoro-1-thiophen-3-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine] (CID 22012251) is 1'-[4-(5-fluoro-1-thiophen-3-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-[4-(5-fluoro-1-thiophen-3-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-[4-(5-fluoro-1-thiophen-3-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine] is Fc1ccc2c(c1)c(CCCCN1CCC3(CC1)OCc1ccccc13)cn2-c1ccsc1.
What is the InChIKey of 1'-[4-(5-fluoro-1-thiophen-3-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is IIDDIAXBHWDECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2OS/c29-23-8-9-27-25(17-23)21(18-31(27)24-10-16-33-20-24)5-3-4-13-30-14-11-28(12-15-30)26-7-2-1-6-22(26)19-32-28/h1-2,6-10,16-18,20H,3-5,11-15,19H2.
What are the key properties of 1'-[4-(5-fluoro-1-thiophen-3-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
1'-[4-(5-fluoro-1-thiophen-3-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 460.62 g/mol, XLogP of 6.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[4-(5-fluoro-1-thiophen-3-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 22012251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).