4-[4-[1-[(4-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-1-(3-methylphenyl)butan-1-ol

C31H35FN2O — CID 70007741

IUPAC4-[4-[1-[(4-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-1-(3-methylphenyl)butan-1-ol
SMILESCc1cccc(C(O)CCCN2CCC(c3cn(Cc4ccc(F)cc4)c4ccccc34)CC2)c1
InChIInChI=1S/C31H35FN2O/c1-23-6-4-7-26(20-23)31(35)10-5-17-33-18-15-25(16-19-33)29-22-34(30-9-3-2-8-28(29)30)21-24-11-13-27(32)14-12-24/h2-4,6-9,11-14,20,22,25,31,35H,5,10,15-19,21H2,1H3
InChIKeyZLVDHDMCCZEWST-UHFFFAOYSA-N
MW470.63 g/mol
LogP6.83
Rot. Bonds8

About 4-[4-[1-[(4-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-1-(3-methylphenyl)butan-1-ol

4-[4-[1-[(4-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-1-(3-methylphenyl)butan-1-ol (PubChem CID 70007741) has the molecular formula C31H35FN2O and a molecular weight of 470.63 g/mol. Its IUPAC name is 4-[4-[1-[(4-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-1-(3-methylphenyl)butan-1-ol.

Molecular Properties

Compound Name4-[4-[1-[(4-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-1-(3-methylphenyl)butan-1-ol
PubChem CID70007741
Molecular FormulaC31H35FN2O
Molecular Weight470.63 g/mol
Exact Mass470.27
IUPAC Name4-[4-[1-[(4-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-1-(3-methylphenyl)butan-1-ol
SMILESCc1cccc(C(O)CCCN2CCC(c3cn(Cc4ccc(F)cc4)c4ccccc34)CC2)c1
InChIInChI=1S/C31H35FN2O/c1-23-6-4-7-26(20-23)31(35)10-5-17-33-18-15-25(16-19-33)29-22-34(30-9-3-2-8-28(29)30)21-24-11-13-27(32)14-12-24/h2-4,6-9,11-14,20,22,25,31,35H,5,10,15-19,21H2,1H3
InChIKeyZLVDHDMCCZEWST-UHFFFAOYSA-N
XLogP6.83
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.63
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[(4-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-1-(3-methylphenyl)butan-1-ol?
The IUPAC name of 4-[4-[1-[(4-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-1-(3-methylphenyl)butan-1-ol (CID 70007741) is 4-[4-[1-[(4-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-1-(3-methylphenyl)butan-1-ol.
What is the SMILES notation for 4-[4-[1-[(4-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-1-(3-methylphenyl)butan-1-ol?
The canonical SMILES for 4-[4-[1-[(4-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-1-(3-methylphenyl)butan-1-ol is Cc1cccc(C(O)CCCN2CCC(c3cn(Cc4ccc(F)cc4)c4ccccc34)CC2)c1.
What is the InChIKey of 4-[4-[1-[(4-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-1-(3-methylphenyl)butan-1-ol?
The InChIKey is ZLVDHDMCCZEWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN2O/c1-23-6-4-7-26(20-23)31(35)10-5-17-33-18-15-25(16-19-33)29-22-34(30-9-3-2-8-28(29)30)21-24-11-13-27(32)14-12-24/h2-4,6-9,11-14,20,22,25,31,35H,5,10,15-19,21H2,1H3.
What are the key properties of 4-[4-[1-[(4-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-1-(3-methylphenyl)butan-1-ol?
4-[4-[1-[(4-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-1-(3-methylphenyl)butan-1-ol has a molecular weight of 470.63 g/mol, XLogP of 6.83, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[(4-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-1-(3-methylphenyl)butan-1-ol is sourced from PubChem (CID 70007741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).