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

C30H37ClN2O3 — CID 46888602

IUPAC4-[2-[3-(2-aminoethyl)-1-[5-(4-methoxyphenyl)pentyl]indol-5-yl]oxyethyl]phenol;hydrochloride
SMILESCOc1ccc(CCCCCn2cc(CCN)c3cc(OCCc4ccc(O)cc4)ccc32)cc1.Cl
InChIInChI=1S/C30H36N2O3.ClH/c1-34-27-12-8-23(9-13-27)5-3-2-4-19-32-22-25(16-18-31)29-21-28(14-15-30(29)32)35-20-17-24-6-10-26(33)11-7-24;/h6-15,21-22,33H,2-5,16-20,31H2,1H3;1H
InChIKeyJDVIQOTUUPFXCG-UHFFFAOYSA-N
MW509.09 g/mol
LogP6.31
Rot. Bonds13

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

4-[2-[3-(2-aminoethyl)-1-[5-(4-methoxyphenyl)pentyl]indol-5-yl]oxyethyl]phenol;hydrochloride (PubChem CID 46888602) has the molecular formula C30H37ClN2O3 and a molecular weight of 509.09 g/mol. Its IUPAC name is 4-[2-[3-(2-aminoethyl)-1-[5-(4-methoxyphenyl)pentyl]indol-5-yl]oxyethyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-[2-[3-(2-aminoethyl)-1-[5-(4-methoxyphenyl)pentyl]indol-5-yl]oxyethyl]phenol;hydrochloride
PubChem CID46888602
Molecular FormulaC30H37ClN2O3
Molecular Weight509.09 g/mol
Exact Mass508.25
IUPAC Name4-[2-[3-(2-aminoethyl)-1-[5-(4-methoxyphenyl)pentyl]indol-5-yl]oxyethyl]phenol;hydrochloride
SMILESCOc1ccc(CCCCCn2cc(CCN)c3cc(OCCc4ccc(O)cc4)ccc32)cc1.Cl
InChIInChI=1S/C30H36N2O3.ClH/c1-34-27-12-8-23(9-13-27)5-3-2-4-19-32-22-25(16-18-31)29-21-28(14-15-30(29)32)35-20-17-24-6-10-26(33)11-7-24;/h6-15,21-22,33H,2-5,16-20,31H2,1H3;1H
InChIKeyJDVIQOTUUPFXCG-UHFFFAOYSA-N
XLogP6.31
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.09
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)pentyl]indol-5-yl]oxyethyl]phenol;hydrochloride?
The IUPAC name of 4-[2-[3-(2-aminoethyl)-1-[5-(4-methoxyphenyl)pentyl]indol-5-yl]oxyethyl]phenol;hydrochloride (CID 46888602) is 4-[2-[3-(2-aminoethyl)-1-[5-(4-methoxyphenyl)pentyl]indol-5-yl]oxyethyl]phenol;hydrochloride.
What is the SMILES notation for 4-[2-[3-(2-aminoethyl)-1-[5-(4-methoxyphenyl)pentyl]indol-5-yl]oxyethyl]phenol;hydrochloride?
The canonical SMILES for 4-[2-[3-(2-aminoethyl)-1-[5-(4-methoxyphenyl)pentyl]indol-5-yl]oxyethyl]phenol;hydrochloride is COc1ccc(CCCCCn2cc(CCN)c3cc(OCCc4ccc(O)cc4)ccc32)cc1.Cl.
What is the InChIKey of 4-[2-[3-(2-aminoethyl)-1-[5-(4-methoxyphenyl)pentyl]indol-5-yl]oxyethyl]phenol;hydrochloride?
The InChIKey is JDVIQOTUUPFXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O3.ClH/c1-34-27-12-8-23(9-13-27)5-3-2-4-19-32-22-25(16-18-31)29-21-28(14-15-30(29)32)35-20-17-24-6-10-26(33)11-7-24;/h6-15,21-22,33H,2-5,16-20,31H2,1H3;1H.
What are the key properties of 4-[2-[3-(2-aminoethyl)-1-[5-(4-methoxyphenyl)pentyl]indol-5-yl]oxyethyl]phenol;hydrochloride?
4-[2-[3-(2-aminoethyl)-1-[5-(4-methoxyphenyl)pentyl]indol-5-yl]oxyethyl]phenol;hydrochloride has a molecular weight of 509.09 g/mol, XLogP of 6.31, 13 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-[5-(4-methoxyphenyl)pentyl]indol-5-yl]oxyethyl]phenol;hydrochloride is sourced from PubChem (CID 46888602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).