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

C26H30N2O2 — CID 10341071

IUPAC1-[3-(4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl)indol-1-yl]ethanone
SMILESCC(=O)n1cc(CCCCN2CCC3(CC2)OCc2ccccc23)c2ccccc21
InChIInChI=1S/C26H30N2O2/c1-20(29)28-18-21(23-10-3-5-12-25(23)28)8-6-7-15-27-16-13-26(14-17-27)24-11-4-2-9-22(24)19-30-26/h2-5,9-12,18H,6-8,13-17,19H2,1H3
InChIKeyLKBUTBMEKXPRLR-UHFFFAOYSA-N
MW402.54 g/mol
LogP5.15
Rot. Bonds5

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

1-[3-(4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl)indol-1-yl]ethanone (PubChem CID 10341071) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 1-[3-(4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl)indol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl)indol-1-yl]ethanone
PubChem CID10341071
Molecular FormulaC26H30N2O2
Molecular Weight402.54 g/mol
Exact Mass402.23
IUPAC Name1-[3-(4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl)indol-1-yl]ethanone
SMILESCC(=O)n1cc(CCCCN2CCC3(CC2)OCc2ccccc23)c2ccccc21
InChIInChI=1S/C26H30N2O2/c1-20(29)28-18-21(23-10-3-5-12-25(23)28)8-6-7-15-27-16-13-26(14-17-27)24-11-4-2-9-22(24)19-30-26/h2-5,9-12,18H,6-8,13-17,19H2,1H3
InChIKeyLKBUTBMEKXPRLR-UHFFFAOYSA-N
XLogP5.15
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 55.15
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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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
4-fluoro-1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 10073546
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''-[4-(1-methyl-1H-3-indolyl)butyl]spiro[1,3-dihydroisobenzofuran-1,4''-(hexahydropyridine)]
CID 10362072
1''-[4-(1-methylsulfonyl-1H-3-indolyl)butyl]spiro[1,3-dihydroisobenzofuran-1,4''-(hexahydropyridine)]
CID 10365874
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[1,3-dihydroisochromene-4,4'-piperidine]
CID 11754399
1-(3-Methyl-3,12-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4(9),5,7-tetraen-6-yl)-4-phenylmethoxypyridin-2-one
CID 49836016
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-[3-(4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl)indol-1-yl]ethanone?
The IUPAC name of 1-[3-(4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl)indol-1-yl]ethanone (CID 10341071) is 1-[3-(4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl)indol-1-yl]ethanone.
What is the SMILES notation for 1-[3-(4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl)indol-1-yl]ethanone?
The canonical SMILES for 1-[3-(4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl)indol-1-yl]ethanone is CC(=O)n1cc(CCCCN2CCC3(CC2)OCc2ccccc23)c2ccccc21.
What is the InChIKey of 1-[3-(4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl)indol-1-yl]ethanone?
The InChIKey is LKBUTBMEKXPRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2/c1-20(29)28-18-21(23-10-3-5-12-25(23)28)8-6-7-15-27-16-13-26(14-17-27)24-11-4-2-9-22(24)19-30-26/h2-5,9-12,18H,6-8,13-17,19H2,1H3.
What are the key properties of 1-[3-(4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl)indol-1-yl]ethanone?
1-[3-(4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl)indol-1-yl]ethanone has a molecular weight of 402.54 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl)indol-1-yl]ethanone is sourced from PubChem (CID 10341071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).