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

C32H33ClN2O3 — CID 46845703

IUPAC4-[2-[3-(2-aminoethyl)-1-[[4-(4-methoxyphenyl)phenyl]methyl]indol-5-yl]oxyethyl]phenol;hydrochloride
SMILESCOc1ccc(-c2ccc(Cn3cc(CCN)c4cc(OCCc5ccc(O)cc5)ccc43)cc2)cc1.Cl
InChIInChI=1S/C32H32N2O3.ClH/c1-36-29-12-8-26(9-13-29)25-6-2-24(3-7-25)21-34-22-27(16-18-33)31-20-30(14-15-32(31)34)37-19-17-23-4-10-28(35)11-5-23;/h2-15,20,22,35H,16-19,21,33H2,1H3;1H
InChIKeyOPUHSOHNGFOVMG-UHFFFAOYSA-N
MW529.08 g/mol
LogP6.62
Rot. Bonds10

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

4-[2-[3-(2-aminoethyl)-1-[[4-(4-methoxyphenyl)phenyl]methyl]indol-5-yl]oxyethyl]phenol;hydrochloride (PubChem CID 46845703) has the molecular formula C32H33ClN2O3 and a molecular weight of 529.08 g/mol. Its IUPAC name is 4-[2-[3-(2-aminoethyl)-1-[[4-(4-methoxyphenyl)phenyl]methyl]indol-5-yl]oxyethyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-[2-[3-(2-aminoethyl)-1-[[4-(4-methoxyphenyl)phenyl]methyl]indol-5-yl]oxyethyl]phenol;hydrochloride
PubChem CID46845703
Molecular FormulaC32H33ClN2O3
Molecular Weight529.08 g/mol
Exact Mass528.22
IUPAC Name4-[2-[3-(2-aminoethyl)-1-[[4-(4-methoxyphenyl)phenyl]methyl]indol-5-yl]oxyethyl]phenol;hydrochloride
SMILESCOc1ccc(-c2ccc(Cn3cc(CCN)c4cc(OCCc5ccc(O)cc5)ccc43)cc2)cc1.Cl
InChIInChI=1S/C32H32N2O3.ClH/c1-36-29-12-8-26(9-13-29)25-6-2-24(3-7-25)21-34-22-27(16-18-33)31-20-30(14-15-32(31)34)37-19-17-23-4-10-28(35)11-5-23;/h2-15,20,22,35H,16-19,21,33H2,1H3;1H
InChIKeyOPUHSOHNGFOVMG-UHFFFAOYSA-N
XLogP6.62
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.08
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(2-aminoethyl)-1-[[4-(4-methoxyphenyl)phenyl]methyl]indol-5-yl]oxyethyl]phenol;hydrochloride?
The IUPAC name of 4-[2-[3-(2-aminoethyl)-1-[[4-(4-methoxyphenyl)phenyl]methyl]indol-5-yl]oxyethyl]phenol;hydrochloride (CID 46845703) is 4-[2-[3-(2-aminoethyl)-1-[[4-(4-methoxyphenyl)phenyl]methyl]indol-5-yl]oxyethyl]phenol;hydrochloride.
What is the SMILES notation for 4-[2-[3-(2-aminoethyl)-1-[[4-(4-methoxyphenyl)phenyl]methyl]indol-5-yl]oxyethyl]phenol;hydrochloride?
The canonical SMILES for 4-[2-[3-(2-aminoethyl)-1-[[4-(4-methoxyphenyl)phenyl]methyl]indol-5-yl]oxyethyl]phenol;hydrochloride is COc1ccc(-c2ccc(Cn3cc(CCN)c4cc(OCCc5ccc(O)cc5)ccc43)cc2)cc1.Cl.
What is the InChIKey of 4-[2-[3-(2-aminoethyl)-1-[[4-(4-methoxyphenyl)phenyl]methyl]indol-5-yl]oxyethyl]phenol;hydrochloride?
The InChIKey is OPUHSOHNGFOVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O3.ClH/c1-36-29-12-8-26(9-13-29)25-6-2-24(3-7-25)21-34-22-27(16-18-33)31-20-30(14-15-32(31)34)37-19-17-23-4-10-28(35)11-5-23;/h2-15,20,22,35H,16-19,21,33H2,1H3;1H.
What are the key properties of 4-[2-[3-(2-aminoethyl)-1-[[4-(4-methoxyphenyl)phenyl]methyl]indol-5-yl]oxyethyl]phenol;hydrochloride?
4-[2-[3-(2-aminoethyl)-1-[[4-(4-methoxyphenyl)phenyl]methyl]indol-5-yl]oxyethyl]phenol;hydrochloride has a molecular weight of 529.08 g/mol, XLogP of 6.62, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(2-aminoethyl)-1-[[4-(4-methoxyphenyl)phenyl]methyl]indol-5-yl]oxyethyl]phenol;hydrochloride is sourced from PubChem (CID 46845703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).