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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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).