3-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-pyrimidin-2-ylindole

C33H29FN4O — CID 10174651

IUPAC3-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-pyrimidin-2-ylindole
SMILESFc1ccc(-n2cc(C3CCN(CCc4coc5ccccc45)CC3)c3cc(-c4ncccn4)ccc32)cc1
InChIInChI=1S/C33H29FN4O/c34-26-7-9-27(10-8-26)38-21-30(29-20-24(6-11-31(29)38)33-35-15-3-16-36-33)23-12-17-37(18-13-23)19-14-25-22-39-32-5-2-1-4-28(25)32/h1-11,15-16,20-23H,12-14,17-19H2
InChIKeyPGYVRIVIWTYRCK-UHFFFAOYSA-N
MW516.62 g/mol
LogP7.39
Rot. Bonds6

About 3-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-pyrimidin-2-ylindole

3-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-pyrimidin-2-ylindole (PubChem CID 10174651) has the molecular formula C33H29FN4O and a molecular weight of 516.62 g/mol. Its IUPAC name is 3-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-pyrimidin-2-ylindole.

Molecular Properties

Compound Name3-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-pyrimidin-2-ylindole
PubChem CID10174651
Molecular FormulaC33H29FN4O
Molecular Weight516.62 g/mol
Exact Mass516.23
IUPAC Name3-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-pyrimidin-2-ylindole
SMILESFc1ccc(-n2cc(C3CCN(CCc4coc5ccccc45)CC3)c3cc(-c4ncccn4)ccc32)cc1
InChIInChI=1S/C33H29FN4O/c34-26-7-9-27(10-8-26)38-21-30(29-20-24(6-11-31(29)38)33-35-15-3-16-36-33)23-12-17-37(18-13-23)19-14-25-22-39-32-5-2-1-4-28(25)32/h1-11,15-16,20-23H,12-14,17-19H2
InChIKeyPGYVRIVIWTYRCK-UHFFFAOYSA-N
XLogP7.39
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-pyrimidin-2-ylindole?
The IUPAC name of 3-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-pyrimidin-2-ylindole (CID 10174651) is 3-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-pyrimidin-2-ylindole.
What is the SMILES notation for 3-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-pyrimidin-2-ylindole?
The canonical SMILES for 3-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-pyrimidin-2-ylindole is Fc1ccc(-n2cc(C3CCN(CCc4coc5ccccc45)CC3)c3cc(-c4ncccn4)ccc32)cc1.
What is the InChIKey of 3-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-pyrimidin-2-ylindole?
The InChIKey is PGYVRIVIWTYRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN4O/c34-26-7-9-27(10-8-26)38-21-30(29-20-24(6-11-31(29)38)33-35-15-3-16-36-33)23-12-17-37(18-13-23)19-14-25-22-39-32-5-2-1-4-28(25)32/h1-11,15-16,20-23H,12-14,17-19H2.
What are the key properties of 3-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-pyrimidin-2-ylindole?
3-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-pyrimidin-2-ylindole has a molecular weight of 516.62 g/mol, XLogP of 7.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(1-benzofuran-3-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-pyrimidin-2-ylindole is sourced from PubChem (CID 10174651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).