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

C29H35ClN2O2 — CID 46888598

IUPAC4-[2-[3-(2-aminoethyl)-1-(5-phenylpentyl)indol-5-yl]oxyethyl]phenol;hydrochloride
SMILESCl.NCCc1cn(CCCCCc2ccccc2)c2ccc(OCCc3ccc(O)cc3)cc12
InChIInChI=1S/C29H34N2O2.ClH/c30-18-16-25-22-31(19-6-2-5-9-23-7-3-1-4-8-23)29-15-14-27(21-28(25)29)33-20-17-24-10-12-26(32)13-11-24;/h1,3-4,7-8,10-15,21-22,32H,2,5-6,9,16-20,30H2;1H
InChIKeyFQQWZMWEKUBAGE-UHFFFAOYSA-N
MW479.06 g/mol
LogP6.30
Rot. Bonds12

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

4-[2-[3-(2-aminoethyl)-1-(5-phenylpentyl)indol-5-yl]oxyethyl]phenol;hydrochloride (PubChem CID 46888598) has the molecular formula C29H35ClN2O2 and a molecular weight of 479.06 g/mol. Its IUPAC name is 4-[2-[3-(2-aminoethyl)-1-(5-phenylpentyl)indol-5-yl]oxyethyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-[2-[3-(2-aminoethyl)-1-(5-phenylpentyl)indol-5-yl]oxyethyl]phenol;hydrochloride
PubChem CID46888598
Molecular FormulaC29H35ClN2O2
Molecular Weight479.06 g/mol
Exact Mass478.24
IUPAC Name4-[2-[3-(2-aminoethyl)-1-(5-phenylpentyl)indol-5-yl]oxyethyl]phenol;hydrochloride
SMILESCl.NCCc1cn(CCCCCc2ccccc2)c2ccc(OCCc3ccc(O)cc3)cc12
InChIInChI=1S/C29H34N2O2.ClH/c30-18-16-25-22-31(19-6-2-5-9-23-7-3-1-4-8-23)29-15-14-27(21-28(25)29)33-20-17-24-10-12-26(32)13-11-24;/h1,3-4,7-8,10-15,21-22,32H,2,5-6,9,16-20,30H2;1H
InChIKeyFQQWZMWEKUBAGE-UHFFFAOYSA-N
XLogP6.30
TPSA60.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.06
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(2-aminoethyl)-1-(5-phenylpentyl)indol-5-yl]oxyethyl]phenol;hydrochloride?
The IUPAC name of 4-[2-[3-(2-aminoethyl)-1-(5-phenylpentyl)indol-5-yl]oxyethyl]phenol;hydrochloride (CID 46888598) is 4-[2-[3-(2-aminoethyl)-1-(5-phenylpentyl)indol-5-yl]oxyethyl]phenol;hydrochloride.
What is the SMILES notation for 4-[2-[3-(2-aminoethyl)-1-(5-phenylpentyl)indol-5-yl]oxyethyl]phenol;hydrochloride?
The canonical SMILES for 4-[2-[3-(2-aminoethyl)-1-(5-phenylpentyl)indol-5-yl]oxyethyl]phenol;hydrochloride is Cl.NCCc1cn(CCCCCc2ccccc2)c2ccc(OCCc3ccc(O)cc3)cc12.
What is the InChIKey of 4-[2-[3-(2-aminoethyl)-1-(5-phenylpentyl)indol-5-yl]oxyethyl]phenol;hydrochloride?
The InChIKey is FQQWZMWEKUBAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O2.ClH/c30-18-16-25-22-31(19-6-2-5-9-23-7-3-1-4-8-23)29-15-14-27(21-28(25)29)33-20-17-24-10-12-26(32)13-11-24;/h1,3-4,7-8,10-15,21-22,32H,2,5-6,9,16-20,30H2;1H.
What are the key properties of 4-[2-[3-(2-aminoethyl)-1-(5-phenylpentyl)indol-5-yl]oxyethyl]phenol;hydrochloride?
4-[2-[3-(2-aminoethyl)-1-(5-phenylpentyl)indol-5-yl]oxyethyl]phenol;hydrochloride has a molecular weight of 479.06 g/mol, XLogP of 6.30, 12 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-(5-phenylpentyl)indol-5-yl]oxyethyl]phenol;hydrochloride is sourced from PubChem (CID 46888598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).