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

C31H31ClN2O2 — CID 46888662

IUPAC4-[2-[3-(2-aminoethyl)-1-[(4-phenylphenyl)methyl]indol-5-yl]oxyethyl]phenol;hydrochloride
SMILESCl.NCCc1cn(Cc2ccc(-c3ccccc3)cc2)c2ccc(OCCc3ccc(O)cc3)cc12
InChIInChI=1S/C31H30N2O2.ClH/c32-18-16-27-22-33(21-24-6-10-26(11-7-24)25-4-2-1-3-5-25)31-15-14-29(20-30(27)31)35-19-17-23-8-12-28(34)13-9-23;/h1-15,20,22,34H,16-19,21,32H2;1H
InChIKeyGUPPMXHUUCGMCH-UHFFFAOYSA-N
MW499.05 g/mol
LogP6.61
Rot. Bonds9

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

4-[2-[3-(2-aminoethyl)-1-[(4-phenylphenyl)methyl]indol-5-yl]oxyethyl]phenol;hydrochloride (PubChem CID 46888662) has the molecular formula C31H31ClN2O2 and a molecular weight of 499.05 g/mol. Its IUPAC name is 4-[2-[3-(2-aminoethyl)-1-[(4-phenylphenyl)methyl]indol-5-yl]oxyethyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-[2-[3-(2-aminoethyl)-1-[(4-phenylphenyl)methyl]indol-5-yl]oxyethyl]phenol;hydrochloride
PubChem CID46888662
Molecular FormulaC31H31ClN2O2
Molecular Weight499.05 g/mol
Exact Mass498.21
IUPAC Name4-[2-[3-(2-aminoethyl)-1-[(4-phenylphenyl)methyl]indol-5-yl]oxyethyl]phenol;hydrochloride
SMILESCl.NCCc1cn(Cc2ccc(-c3ccccc3)cc2)c2ccc(OCCc3ccc(O)cc3)cc12
InChIInChI=1S/C31H30N2O2.ClH/c32-18-16-27-22-33(21-24-6-10-26(11-7-24)25-4-2-1-3-5-25)31-15-14-29(20-30(27)31)35-19-17-23-8-12-28(34)13-9-23;/h1-15,20,22,34H,16-19,21,32H2;1H
InChIKeyGUPPMXHUUCGMCH-UHFFFAOYSA-N
XLogP6.61
TPSA60.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.05
LogP ≤ 56.61
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-phenylphenyl)methyl]indol-5-yl]oxyethyl]phenol;hydrochloride?
The IUPAC name of 4-[2-[3-(2-aminoethyl)-1-[(4-phenylphenyl)methyl]indol-5-yl]oxyethyl]phenol;hydrochloride (CID 46888662) is 4-[2-[3-(2-aminoethyl)-1-[(4-phenylphenyl)methyl]indol-5-yl]oxyethyl]phenol;hydrochloride.
What is the SMILES notation for 4-[2-[3-(2-aminoethyl)-1-[(4-phenylphenyl)methyl]indol-5-yl]oxyethyl]phenol;hydrochloride?
The canonical SMILES for 4-[2-[3-(2-aminoethyl)-1-[(4-phenylphenyl)methyl]indol-5-yl]oxyethyl]phenol;hydrochloride is Cl.NCCc1cn(Cc2ccc(-c3ccccc3)cc2)c2ccc(OCCc3ccc(O)cc3)cc12.
What is the InChIKey of 4-[2-[3-(2-aminoethyl)-1-[(4-phenylphenyl)methyl]indol-5-yl]oxyethyl]phenol;hydrochloride?
The InChIKey is GUPPMXHUUCGMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O2.ClH/c32-18-16-27-22-33(21-24-6-10-26(11-7-24)25-4-2-1-3-5-25)31-15-14-29(20-30(27)31)35-19-17-23-8-12-28(34)13-9-23;/h1-15,20,22,34H,16-19,21,32H2;1H.
What are the key properties of 4-[2-[3-(2-aminoethyl)-1-[(4-phenylphenyl)methyl]indol-5-yl]oxyethyl]phenol;hydrochloride?
4-[2-[3-(2-aminoethyl)-1-[(4-phenylphenyl)methyl]indol-5-yl]oxyethyl]phenol;hydrochloride has a molecular weight of 499.05 g/mol, XLogP of 6.61, 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-phenylphenyl)methyl]indol-5-yl]oxyethyl]phenol;hydrochloride is sourced from PubChem (CID 46888662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).