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

C32H31FN4O — CID 10311390

IUPAC1-(4-fluorophenyl)-3-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-5-pyrimidin-2-ylindole
SMILESCOc1ccc(CCN2CCC(c3cn(-c4ccc(F)cc4)c4ccc(-c5ncccn5)cc34)CC2)cc1
InChIInChI=1S/C32H31FN4O/c1-38-28-10-3-23(4-11-28)13-18-36-19-14-24(15-20-36)30-22-37(27-8-6-26(33)7-9-27)31-12-5-25(21-29(30)31)32-34-16-2-17-35-32/h2-12,16-17,21-22,24H,13-15,18-20H2,1H3
InChIKeyUXWSWQFJAUOWNY-UHFFFAOYSA-N
MW506.63 g/mol
LogP6.66
Rot. Bonds7

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

1-(4-fluorophenyl)-3-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-5-pyrimidin-2-ylindole (PubChem CID 10311390) has the molecular formula C32H31FN4O and a molecular weight of 506.63 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-5-pyrimidin-2-ylindole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-5-pyrimidin-2-ylindole
PubChem CID10311390
Molecular FormulaC32H31FN4O
Molecular Weight506.63 g/mol
Exact Mass506.25
IUPAC Name1-(4-fluorophenyl)-3-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-5-pyrimidin-2-ylindole
SMILESCOc1ccc(CCN2CCC(c3cn(-c4ccc(F)cc4)c4ccc(-c5ncccn5)cc34)CC2)cc1
InChIInChI=1S/C32H31FN4O/c1-38-28-10-3-23(4-11-28)13-18-36-19-14-24(15-20-36)30-22-37(27-8-6-26(33)7-9-27)31-12-5-25(21-29(30)31)32-34-16-2-17-35-32/h2-12,16-17,21-22,24H,13-15,18-20H2,1H3
InChIKeyUXWSWQFJAUOWNY-UHFFFAOYSA-N
XLogP6.66
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.63
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-5-pyrimidin-2-ylindole?
The IUPAC name of 1-(4-fluorophenyl)-3-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-5-pyrimidin-2-ylindole (CID 10311390) is 1-(4-fluorophenyl)-3-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-5-pyrimidin-2-ylindole.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-5-pyrimidin-2-ylindole?
The canonical SMILES for 1-(4-fluorophenyl)-3-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-5-pyrimidin-2-ylindole is COc1ccc(CCN2CCC(c3cn(-c4ccc(F)cc4)c4ccc(-c5ncccn5)cc34)CC2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-5-pyrimidin-2-ylindole?
The InChIKey is UXWSWQFJAUOWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN4O/c1-38-28-10-3-23(4-11-28)13-18-36-19-14-24(15-20-36)30-22-37(27-8-6-26(33)7-9-27)31-12-5-25(21-29(30)31)32-34-16-2-17-35-32/h2-12,16-17,21-22,24H,13-15,18-20H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-3-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-5-pyrimidin-2-ylindole?
1-(4-fluorophenyl)-3-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-5-pyrimidin-2-ylindole has a molecular weight of 506.63 g/mol, XLogP of 6.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-5-pyrimidin-2-ylindole is sourced from PubChem (CID 10311390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).