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

C31H34N2O3S — CID 10255916

IUPAC1'-[4-[1-(4-methylphenyl)sulfonylindol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCc1ccc(S(=O)(=O)n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1
InChIInChI=1S/C31H34N2O3S/c1-24-13-15-27(16-14-24)37(34,35)33-22-25(28-10-3-5-12-30(28)33)8-6-7-19-32-20-17-31(18-21-32)29-11-4-2-9-26(29)23-36-31/h2-5,9-16,22H,6-8,17-21,23H2,1H3
InChIKeyLYXUUEYLJQIAKO-UHFFFAOYSA-N
MW514.69 g/mol
LogP6.03
Rot. Bonds7

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

1'-[4-[1-(4-methylphenyl)sulfonylindol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 10255916) has the molecular formula C31H34N2O3S and a molecular weight of 514.69 g/mol. Its IUPAC name is 1'-[4-[1-(4-methylphenyl)sulfonylindol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-[4-[1-(4-methylphenyl)sulfonylindol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID10255916
Molecular FormulaC31H34N2O3S
Molecular Weight514.69 g/mol
Exact Mass514.23
IUPAC Name1'-[4-[1-(4-methylphenyl)sulfonylindol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCc1ccc(S(=O)(=O)n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1
InChIInChI=1S/C31H34N2O3S/c1-24-13-15-27(16-14-24)37(34,35)33-22-25(28-10-3-5-12-30(28)33)8-6-7-19-32-20-17-31(18-21-32)29-11-4-2-9-26(29)23-36-31/h2-5,9-16,22H,6-8,17-21,23H2,1H3
InChIKeyLYXUUEYLJQIAKO-UHFFFAOYSA-N
XLogP6.03
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.69
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methylphenyl)sulfonylindol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-[4-[1-(4-methylphenyl)sulfonylindol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine] (CID 10255916) is 1'-[4-[1-(4-methylphenyl)sulfonylindol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-[4-[1-(4-methylphenyl)sulfonylindol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-[4-[1-(4-methylphenyl)sulfonylindol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine] is Cc1ccc(S(=O)(=O)n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1.
What is the InChIKey of 1'-[4-[1-(4-methylphenyl)sulfonylindol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is LYXUUEYLJQIAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O3S/c1-24-13-15-27(16-14-24)37(34,35)33-22-25(28-10-3-5-12-30(28)33)8-6-7-19-32-20-17-31(18-21-32)29-11-4-2-9-26(29)23-36-31/h2-5,9-16,22H,6-8,17-21,23H2,1H3.
What are the key properties of 1'-[4-[1-(4-methylphenyl)sulfonylindol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
1'-[4-[1-(4-methylphenyl)sulfonylindol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 514.69 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[4-[1-(4-methylphenyl)sulfonylindol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 10255916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).