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

C25H30N2O3S — CID 10365874

IUPAC1'-[4-(1-methylsulfonylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCS(=O)(=O)n1cc(CCCCN2CCC3(CC2)OCc2ccccc23)c2ccccc21
InChIInChI=1S/C25H30N2O3S/c1-31(28,29)27-18-20(22-10-3-5-12-24(22)27)8-6-7-15-26-16-13-25(14-17-26)23-11-4-2-9-21(23)19-30-25/h2-5,9-12,18H,6-8,13-17,19H2,1H3
InChIKeyQVUMPNIIIIUSAI-UHFFFAOYSA-N
MW438.59 g/mol
LogP4.29
Rot. Bonds6

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

1'-[4-(1-methylsulfonylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 10365874) has the molecular formula C25H30N2O3S and a molecular weight of 438.59 g/mol. Its IUPAC name is 1'-[4-(1-methylsulfonylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-[4-(1-methylsulfonylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID10365874
Molecular FormulaC25H30N2O3S
Molecular Weight438.59 g/mol
Exact Mass438.20
IUPAC Name1'-[4-(1-methylsulfonylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCS(=O)(=O)n1cc(CCCCN2CCC3(CC2)OCc2ccccc23)c2ccccc21
InChIInChI=1S/C25H30N2O3S/c1-31(28,29)27-18-20(22-10-3-5-12-24(22)27)8-6-7-15-26-16-13-25(14-17-26)23-11-4-2-9-21(23)19-30-25/h2-5,9-12,18H,6-8,13-17,19H2,1H3
InChIKeyQVUMPNIIIIUSAI-UHFFFAOYSA-N
XLogP4.29
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 54.29
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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Related Compounds

Siramesine
CID 9829526
1''-[4-(1-benzyl-1H-3-indolyl)butyl]spiro[1,3-dihydroisobenzofuran-1,4''-(hexahydropyridine)]
CID 9889994
1'-[4-(1-pyridin-4-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 9980526
1'-[4-(1-thiophen-2-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 10049018
4-fluoro-1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 10073546
1'-[4-(1-thiophen-3-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 10094903
1''-{4-[1-(4-methylphenylsulfonyl)-1H-3-indolyl]butyl}spiro[1,3-dihydroisobenzofuran-1,4''-(hexahydropyridine)]
CID 10255916
5-fluoro-1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 10322581
1-[3-(4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl)indol-1-yl]ethanone
CID 10341071
1''-[4-(1-methyl-1H-3-indolyl)butyl]spiro[1,3-dihydroisobenzofuran-1,4''-(hexahydropyridine)]
CID 10362072
1''-[4-(1H-3-indolyl)butyl]spiro[1,3-dihydroisobenzofuran-1,4''-(hexahydropyridine)]
CID 10473699
1'-[4-[1-(4-Fluorophenyl)indol-3-yl]butyl]spiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 10050311

Frequently Asked Questions

What is the IUPAC name of 1'-[4-(1-methylsulfonylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-[4-(1-methylsulfonylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine] (CID 10365874) is 1'-[4-(1-methylsulfonylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-[4-(1-methylsulfonylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-[4-(1-methylsulfonylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine] is CS(=O)(=O)n1cc(CCCCN2CCC3(CC2)OCc2ccccc23)c2ccccc21.
What is the InChIKey of 1'-[4-(1-methylsulfonylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is QVUMPNIIIIUSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3S/c1-31(28,29)27-18-20(22-10-3-5-12-24(22)27)8-6-7-15-26-16-13-25(14-17-26)23-11-4-2-9-21(23)19-30-25/h2-5,9-12,18H,6-8,13-17,19H2,1H3.
What are the key properties of 1'-[4-(1-methylsulfonylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
1'-[4-(1-methylsulfonylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 438.59 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[4-(1-methylsulfonylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 10365874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).