1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]

C23H29NS — CID 68912432

IUPAC1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]
SMILESc1ccc2c(c1)CCC21CCN(CCC2CCCc3sccc32)CC1
InChIInChI=1S/C23H29NS/c1-2-6-21-19(4-1)8-11-23(21)12-15-24(16-13-23)14-9-18-5-3-7-22-20(18)10-17-25-22/h1-2,4,6,10,17-18H,3,5,7-9,11-16H2
InChIKeyNAWBOSHCUXBLMG-UHFFFAOYSA-N
MW351.56 g/mol
LogP5.54
Rot. Bonds3

About 1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]

1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[1,2-dihydroindene-3,4'-piperidine] (PubChem CID 68912432) has the molecular formula C23H29NS and a molecular weight of 351.56 g/mol. Its IUPAC name is 1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[1,2-dihydroindene-3,4'-piperidine].

Molecular Properties

Compound Name1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]
PubChem CID68912432
Molecular FormulaC23H29NS
Molecular Weight351.56 g/mol
Exact Mass351.20
IUPAC Name1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]
SMILESc1ccc2c(c1)CCC21CCN(CCC2CCCc3sccc32)CC1
InChIInChI=1S/C23H29NS/c1-2-6-21-19(4-1)8-11-23(21)12-15-24(16-13-23)14-9-18-5-3-7-22-20(18)10-17-25-22/h1-2,4,6,10,17-18H,3,5,7-9,11-16H2
InChIKeyNAWBOSHCUXBLMG-UHFFFAOYSA-N
XLogP5.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.56
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[1,2-dihydroindene-3,4'-piperidine] with MolForge

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Related Compounds

1-[3-(1-Benzothiophen-4-yl)propyl]-3,3-dimethylpiperidine;hydrochloride
CID 57394127
3,3-Dimethyl-1-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propyl]piperidine;hydrochloride
CID 57397697
3,3-Dimethyl-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pentyl]piperidine;hydrochloride
CID 57399364
4-(1-Benzothiophen-3-yl)-1-propylpiperidine
CID 71454274
1'-benzylspiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine]
CID 90667186
1'-(2-phenylethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine]
CID 90667187
1'-(3-phenylpropyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine]
CID 90667188
1'-(cyclohexylmethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine]
CID 90667189
1'-butylspiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine]
CID 90667190
1'-benzylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-pyrrolidine]
CID 90667191
3,3-Dimethyl-1-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propyl]piperidine
CID 10661277
4-(4-Fluorophenyl)-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine
CID 57855398

Frequently Asked Questions

What is the IUPAC name of 1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]?
The IUPAC name of 1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[1,2-dihydroindene-3,4'-piperidine] (CID 68912432) is 1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[1,2-dihydroindene-3,4'-piperidine].
What is the SMILES notation for 1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]?
The canonical SMILES for 1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[1,2-dihydroindene-3,4'-piperidine] is c1ccc2c(c1)CCC21CCN(CCC2CCCc3sccc32)CC1.
What is the InChIKey of 1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]?
The InChIKey is NAWBOSHCUXBLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NS/c1-2-6-21-19(4-1)8-11-23(21)12-15-24(16-13-23)14-9-18-5-3-7-22-20(18)10-17-25-22/h1-2,4,6,10,17-18H,3,5,7-9,11-16H2.
What are the key properties of 1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]?
1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[1,2-dihydroindene-3,4'-piperidine] has a molecular weight of 351.56 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]spiro[1,2-dihydroindene-3,4'-piperidine] is sourced from PubChem (CID 68912432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).