1-butyl-5-[[4-(4-chlorophenoxy)piperidin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole

C31H32ClF3N2O2 — CID 129193439

IUPAC1-butyl-5-[[4-(4-chlorophenoxy)piperidin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
SMILESCCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCC(Oc4ccc(Cl)cc4)CC3)ccc21
InChIInChI=1S/C31H32ClF3N2O2/c1-2-3-16-37-21-29(23-5-9-27(10-6-23)39-31(33,34)35)28-19-22(4-13-30(28)37)20-36-17-14-26(15-18-36)38-25-11-7-24(32)8-12-25/h4-13,19,21,26H,2-3,14-18,20H2,1H3
InChIKeyQILOLBQNSCXUQN-UHFFFAOYSA-N
MW557.06 g/mol
LogP8.70
Rot. Bonds9

About 1-butyl-5-[[4-(4-chlorophenoxy)piperidin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole

1-butyl-5-[[4-(4-chlorophenoxy)piperidin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole (PubChem CID 129193439) has the molecular formula C31H32ClF3N2O2 and a molecular weight of 557.06 g/mol. Its IUPAC name is 1-butyl-5-[[4-(4-chlorophenoxy)piperidin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole.

Molecular Properties

Compound Name1-butyl-5-[[4-(4-chlorophenoxy)piperidin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
PubChem CID129193439
Molecular FormulaC31H32ClF3N2O2
Molecular Weight557.06 g/mol
Exact Mass556.21
IUPAC Name1-butyl-5-[[4-(4-chlorophenoxy)piperidin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
SMILESCCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCC(Oc4ccc(Cl)cc4)CC3)ccc21
InChIInChI=1S/C31H32ClF3N2O2/c1-2-3-16-37-21-29(23-5-9-27(10-6-23)39-31(33,34)35)28-19-22(4-13-30(28)37)20-36-17-14-26(15-18-36)38-25-11-7-24(32)8-12-25/h4-13,19,21,26H,2-3,14-18,20H2,1H3
InChIKeyQILOLBQNSCXUQN-UHFFFAOYSA-N
XLogP8.70
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.06
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[[4-(4-chlorophenoxy)piperidin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
The IUPAC name of 1-butyl-5-[[4-(4-chlorophenoxy)piperidin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole (CID 129193439) is 1-butyl-5-[[4-(4-chlorophenoxy)piperidin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole.
What is the SMILES notation for 1-butyl-5-[[4-(4-chlorophenoxy)piperidin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
The canonical SMILES for 1-butyl-5-[[4-(4-chlorophenoxy)piperidin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole is CCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCC(Oc4ccc(Cl)cc4)CC3)ccc21.
What is the InChIKey of 1-butyl-5-[[4-(4-chlorophenoxy)piperidin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
The InChIKey is QILOLBQNSCXUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClF3N2O2/c1-2-3-16-37-21-29(23-5-9-27(10-6-23)39-31(33,34)35)28-19-22(4-13-30(28)37)20-36-17-14-26(15-18-36)38-25-11-7-24(32)8-12-25/h4-13,19,21,26H,2-3,14-18,20H2,1H3.
What are the key properties of 1-butyl-5-[[4-(4-chlorophenoxy)piperidin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
1-butyl-5-[[4-(4-chlorophenoxy)piperidin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole has a molecular weight of 557.06 g/mol, XLogP of 8.70, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[[4-(4-chlorophenoxy)piperidin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole is sourced from PubChem (CID 129193439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).