4-[2-[3-(2-aminoethyl)-1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indol-5-yl]oxyethyl]phenol;hydrochloride

C32H30ClF3N2O2 — CID 46845701

IUPAC4-[2-[3-(2-aminoethyl)-1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indol-5-yl]oxyethyl]phenol;hydrochloride
SMILESCl.NCCc1cn(Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)c2ccc(OCCc3ccc(O)cc3)cc12
InChIInChI=1S/C32H29F3N2O2.ClH/c33-32(34,35)27-3-1-2-25(18-27)24-8-4-23(5-9-24)20-37-21-26(14-16-36)30-19-29(12-13-31(30)37)39-17-15-22-6-10-28(38)11-7-22;/h1-13,18-19,21,38H,14-17,20,36H2;1H
InChIKeySXYPQRHYUJDSGQ-UHFFFAOYSA-N
MW567.05 g/mol
LogP7.63
Rot. Bonds9

About 4-[2-[3-(2-aminoethyl)-1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indol-5-yl]oxyethyl]phenol;hydrochloride

4-[2-[3-(2-aminoethyl)-1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indol-5-yl]oxyethyl]phenol;hydrochloride (PubChem CID 46845701) has the molecular formula C32H30ClF3N2O2 and a molecular weight of 567.05 g/mol. Its IUPAC name is 4-[2-[3-(2-aminoethyl)-1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indol-5-yl]oxyethyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-[2-[3-(2-aminoethyl)-1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indol-5-yl]oxyethyl]phenol;hydrochloride
PubChem CID46845701
Molecular FormulaC32H30ClF3N2O2
Molecular Weight567.05 g/mol
Exact Mass566.19
IUPAC Name4-[2-[3-(2-aminoethyl)-1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indol-5-yl]oxyethyl]phenol;hydrochloride
SMILESCl.NCCc1cn(Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)c2ccc(OCCc3ccc(O)cc3)cc12
InChIInChI=1S/C32H29F3N2O2.ClH/c33-32(34,35)27-3-1-2-25(18-27)24-8-4-23(5-9-24)20-37-21-26(14-16-36)30-19-29(12-13-31(30)37)39-17-15-22-6-10-28(38)11-7-22;/h1-13,18-19,21,38H,14-17,20,36H2;1H
InChIKeySXYPQRHYUJDSGQ-UHFFFAOYSA-N
XLogP7.63
TPSA60.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.05
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(2-aminoethyl)-1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indol-5-yl]oxyethyl]phenol;hydrochloride?
The IUPAC name of 4-[2-[3-(2-aminoethyl)-1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indol-5-yl]oxyethyl]phenol;hydrochloride (CID 46845701) is 4-[2-[3-(2-aminoethyl)-1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indol-5-yl]oxyethyl]phenol;hydrochloride.
What is the SMILES notation for 4-[2-[3-(2-aminoethyl)-1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indol-5-yl]oxyethyl]phenol;hydrochloride?
The canonical SMILES for 4-[2-[3-(2-aminoethyl)-1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indol-5-yl]oxyethyl]phenol;hydrochloride is Cl.NCCc1cn(Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)c2ccc(OCCc3ccc(O)cc3)cc12.
What is the InChIKey of 4-[2-[3-(2-aminoethyl)-1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indol-5-yl]oxyethyl]phenol;hydrochloride?
The InChIKey is SXYPQRHYUJDSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N2O2.ClH/c33-32(34,35)27-3-1-2-25(18-27)24-8-4-23(5-9-24)20-37-21-26(14-16-36)30-19-29(12-13-31(30)37)39-17-15-22-6-10-28(38)11-7-22;/h1-13,18-19,21,38H,14-17,20,36H2;1H.
What are the key properties of 4-[2-[3-(2-aminoethyl)-1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indol-5-yl]oxyethyl]phenol;hydrochloride?
4-[2-[3-(2-aminoethyl)-1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indol-5-yl]oxyethyl]phenol;hydrochloride has a molecular weight of 567.05 g/mol, XLogP of 7.63, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(2-aminoethyl)-1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indol-5-yl]oxyethyl]phenol;hydrochloride is sourced from PubChem (CID 46845701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).