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

C28H30N2OS — CID 10094903

IUPAC1'-[4-(1-thiophen-3-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESc1ccc2c(c1)COC21CCN(CCCCc2cn(-c3ccsc3)c3ccccc23)CC1
InChIInChI=1S/C28H30N2OS/c1-3-10-26-23(8-1)20-31-28(26)13-16-29(17-14-28)15-6-5-7-22-19-30(24-12-18-32-21-24)27-11-4-2-9-25(22)27/h1-4,8-12,18-19,21H,5-7,13-17,20H2
InChIKeyRTZCWFYPRMMQRN-UHFFFAOYSA-N
MW442.63 g/mol
LogP6.54
Rot. Bonds6

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

1'-[4-(1-thiophen-3-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 10094903) has the molecular formula C28H30N2OS and a molecular weight of 442.63 g/mol. Its IUPAC name is 1'-[4-(1-thiophen-3-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-[4-(1-thiophen-3-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID10094903
Molecular FormulaC28H30N2OS
Molecular Weight442.63 g/mol
Exact Mass442.21
IUPAC Name1'-[4-(1-thiophen-3-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESc1ccc2c(c1)COC21CCN(CCCCc2cn(-c3ccsc3)c3ccccc23)CC1
InChIInChI=1S/C28H30N2OS/c1-3-10-26-23(8-1)20-31-28(26)13-16-29(17-14-28)15-6-5-7-22-19-30(24-12-18-32-21-24)27-11-4-2-9-25(22)27/h1-4,8-12,18-19,21H,5-7,13-17,20H2
InChIKeyRTZCWFYPRMMQRN-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-3-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-[4-(1-thiophen-3-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine] (CID 10094903) is 1'-[4-(1-thiophen-3-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-[4-(1-thiophen-3-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-[4-(1-thiophen-3-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine] is c1ccc2c(c1)COC21CCN(CCCCc2cn(-c3ccsc3)c3ccccc23)CC1.
What is the InChIKey of 1'-[4-(1-thiophen-3-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is RTZCWFYPRMMQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2OS/c1-3-10-26-23(8-1)20-31-28(26)13-16-29(17-14-28)15-6-5-7-22-19-30(24-12-18-32-21-24)27-11-4-2-9-25(22)27/h1-4,8-12,18-19,21H,5-7,13-17,20H2.
What are the key properties of 1'-[4-(1-thiophen-3-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
1'-[4-(1-thiophen-3-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-3-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 10094903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).