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

C25H31NO — CID 19354243

IUPAC1'-[4-(2,3-dihydro-1H-inden-1-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESc1ccc2c(c1)CCC2CCCCN1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C25H31NO/c1-3-10-23-20(7-1)12-13-21(23)8-5-6-16-26-17-14-25(15-18-26)24-11-4-2-9-22(24)19-27-25/h1-4,7,9-11,21H,5-6,8,12-19H2
InChIKeyNRRSGBBCXKKJMV-UHFFFAOYSA-N
MW361.53 g/mol
LogP5.41
Rot. Bonds5

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

1'-[4-(2,3-dihydro-1H-inden-1-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 19354243) has the molecular formula C25H31NO and a molecular weight of 361.53 g/mol. Its IUPAC name is 1'-[4-(2,3-dihydro-1H-inden-1-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-[4-(2,3-dihydro-1H-inden-1-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID19354243
Molecular FormulaC25H31NO
Molecular Weight361.53 g/mol
Exact Mass361.24
IUPAC Name1'-[4-(2,3-dihydro-1H-inden-1-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESc1ccc2c(c1)CCC2CCCCN1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C25H31NO/c1-3-10-23-20(7-1)12-13-21(23)8-5-6-16-26-17-14-25(15-18-26)24-11-4-2-9-22(24)19-27-25/h1-4,7,9-11,21H,5-6,8,12-19H2
InChIKeyNRRSGBBCXKKJMV-UHFFFAOYSA-N
XLogP5.41
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.53
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2,3-dihydro-1H-inden-1-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-[4-(2,3-dihydro-1H-inden-1-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine] (CID 19354243) is 1'-[4-(2,3-dihydro-1H-inden-1-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-[4-(2,3-dihydro-1H-inden-1-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-[4-(2,3-dihydro-1H-inden-1-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine] is c1ccc2c(c1)CCC2CCCCN1CCC2(CC1)OCc1ccccc12.
What is the InChIKey of 1'-[4-(2,3-dihydro-1H-inden-1-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is NRRSGBBCXKKJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO/c1-3-10-23-20(7-1)12-13-21(23)8-5-6-16-26-17-14-25(15-18-26)24-11-4-2-9-22(24)19-27-25/h1-4,7,9-11,21H,5-6,8,12-19H2.
What are the key properties of 1'-[4-(2,3-dihydro-1H-inden-1-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
1'-[4-(2,3-dihydro-1H-inden-1-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 361.53 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[4-(2,3-dihydro-1H-inden-1-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 19354243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).