1-benzothiophen-2-yl-[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]methanone

C29H25FN2OS — CID 46089964

IUPAC1-benzothiophen-2-yl-[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]methanone
SMILESO=C(c1cc2ccccc2s1)N1CCC(c2cn(Cc3cccc(F)c3)c3ccccc23)CC1
InChIInChI=1S/C29H25FN2OS/c30-23-8-5-6-20(16-23)18-32-19-25(24-9-2-3-10-26(24)32)21-12-14-31(15-13-21)29(33)28-17-22-7-1-4-11-27(22)34-28/h1-11,16-17,19,21H,12-15,18H2
InChIKeyQPAIQHSRCZGVKU-UHFFFAOYSA-N
MW468.60 g/mol
LogP7.06
Rot. Bonds4

About 1-benzothiophen-2-yl-[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]methanone

1-benzothiophen-2-yl-[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]methanone (PubChem CID 46089964) has the molecular formula C29H25FN2OS and a molecular weight of 468.60 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name1-benzothiophen-2-yl-[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]methanone
PubChem CID46089964
Molecular FormulaC29H25FN2OS
Molecular Weight468.60 g/mol
Exact Mass468.17
IUPAC Name1-benzothiophen-2-yl-[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]methanone
SMILESO=C(c1cc2ccccc2s1)N1CCC(c2cn(Cc3cccc(F)c3)c3ccccc23)CC1
InChIInChI=1S/C29H25FN2OS/c30-23-8-5-6-20(16-23)18-32-19-25(24-9-2-3-10-26(24)32)21-12-14-31(15-13-21)29(33)28-17-22-7-1-4-11-27(22)34-28/h1-11,16-17,19,21H,12-15,18H2
InChIKeyQPAIQHSRCZGVKU-UHFFFAOYSA-N
XLogP7.06
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]methanone?
The IUPAC name of 1-benzothiophen-2-yl-[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]methanone (CID 46089964) is 1-benzothiophen-2-yl-[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]methanone.
What is the SMILES notation for 1-benzothiophen-2-yl-[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]methanone?
The canonical SMILES for 1-benzothiophen-2-yl-[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]methanone is O=C(c1cc2ccccc2s1)N1CCC(c2cn(Cc3cccc(F)c3)c3ccccc23)CC1.
What is the InChIKey of 1-benzothiophen-2-yl-[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]methanone?
The InChIKey is QPAIQHSRCZGVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN2OS/c30-23-8-5-6-20(16-23)18-32-19-25(24-9-2-3-10-26(24)32)21-12-14-31(15-13-21)29(33)28-17-22-7-1-4-11-27(22)34-28/h1-11,16-17,19,21H,12-15,18H2.
What are the key properties of 1-benzothiophen-2-yl-[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]methanone?
1-benzothiophen-2-yl-[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]methanone has a molecular weight of 468.60 g/mol, XLogP of 7.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 46089964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).