1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]-2,3-dihydroindole

C29H33FN2O — CID 22038333

IUPAC1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]-2,3-dihydroindole
SMILESCOc1ccc(CC2CN(C3CCN(CCc4ccc(F)cc4)CC3)c3ccccc32)cc1
InChIInChI=1S/C29H33FN2O/c1-33-27-12-8-23(9-13-27)20-24-21-32(29-5-3-2-4-28(24)29)26-15-18-31(19-16-26)17-14-22-6-10-25(30)11-7-22/h2-13,24,26H,14-21H2,1H3
InChIKeyZAIRLAHNCYAEPZ-UHFFFAOYSA-N
MW444.59 g/mol
LogP5.69
Rot. Bonds7

About 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]-2,3-dihydroindole

1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]-2,3-dihydroindole (PubChem CID 22038333) has the molecular formula C29H33FN2O and a molecular weight of 444.59 g/mol. Its IUPAC name is 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]-2,3-dihydroindole.

Molecular Properties

Compound Name1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]-2,3-dihydroindole
PubChem CID22038333
Molecular FormulaC29H33FN2O
Molecular Weight444.59 g/mol
Exact Mass444.26
IUPAC Name1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]-2,3-dihydroindole
SMILESCOc1ccc(CC2CN(C3CCN(CCc4ccc(F)cc4)CC3)c3ccccc32)cc1
InChIInChI=1S/C29H33FN2O/c1-33-27-12-8-23(9-13-27)20-24-21-32(29-5-3-2-4-28(24)29)26-15-18-31(19-16-26)17-14-22-6-10-25(30)11-7-22/h2-13,24,26H,14-21H2,1H3
InChIKeyZAIRLAHNCYAEPZ-UHFFFAOYSA-N
XLogP5.69
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.59
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]-2,3-dihydroindole?
The IUPAC name of 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]-2,3-dihydroindole (CID 22038333) is 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]-2,3-dihydroindole.
What is the SMILES notation for 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]-2,3-dihydroindole?
The canonical SMILES for 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]-2,3-dihydroindole is COc1ccc(CC2CN(C3CCN(CCc4ccc(F)cc4)CC3)c3ccccc32)cc1.
What is the InChIKey of 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]-2,3-dihydroindole?
The InChIKey is ZAIRLAHNCYAEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O/c1-33-27-12-8-23(9-13-27)20-24-21-32(29-5-3-2-4-28(24)29)26-15-18-31(19-16-26)17-14-22-6-10-25(30)11-7-22/h2-13,24,26H,14-21H2,1H3.
What are the key properties of 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]-2,3-dihydroindole?
1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]-2,3-dihydroindole has a molecular weight of 444.59 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]-2,3-dihydroindole is sourced from PubChem (CID 22038333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).