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

C28H30N2OS — CID 10049018

IUPAC1'-[4-(1-thiophen-2-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESc1csc(-n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)c1
InChIInChI=1S/C28H30N2OS/c1-3-11-25-23(9-1)21-31-28(25)14-17-29(18-15-28)16-6-5-8-22-20-30(27-13-7-19-32-27)26-12-4-2-10-24(22)26/h1-4,7,9-13,19-20H,5-6,8,14-18,21H2
InChIKeyXQHBRYRWTUEGGP-UHFFFAOYSA-N
MW442.63 g/mol
LogP6.54
Rot. Bonds6

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

1'-[4-(1-thiophen-2-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 10049018) has the molecular formula C28H30N2OS and a molecular weight of 442.63 g/mol. Its IUPAC name is 1'-[4-(1-thiophen-2-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-[4-(1-thiophen-2-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID10049018
Molecular FormulaC28H30N2OS
Molecular Weight442.63 g/mol
Exact Mass442.21
IUPAC Name1'-[4-(1-thiophen-2-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESc1csc(-n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)c1
InChIInChI=1S/C28H30N2OS/c1-3-11-25-23(9-1)21-31-28(25)14-17-29(18-15-28)16-6-5-8-22-20-30(27-13-7-19-32-27)26-12-4-2-10-24(22)26/h1-4,7,9-13,19-20H,5-6,8,14-18,21H2
InChIKeyXQHBRYRWTUEGGP-UHFFFAOYSA-N
XLogP6.54
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.63
LogP ≤ 56.54
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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Frequently Asked Questions

What is the IUPAC name of 1'-[4-(1-thiophen-2-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-[4-(1-thiophen-2-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine] (CID 10049018) is 1'-[4-(1-thiophen-2-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-[4-(1-thiophen-2-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-[4-(1-thiophen-2-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine] is c1csc(-n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)c1.
What is the InChIKey of 1'-[4-(1-thiophen-2-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is XQHBRYRWTUEGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2OS/c1-3-11-25-23(9-1)21-31-28(25)14-17-29(18-15-28)16-6-5-8-22-20-30(27-13-7-19-32-27)26-12-4-2-10-24(22)26/h1-4,7,9-13,19-20H,5-6,8,14-18,21H2.
What are the key properties of 1'-[4-(1-thiophen-2-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
1'-[4-(1-thiophen-2-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 442.63 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[4-(1-thiophen-2-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 10049018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).