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

C30H37ClN2O2S — CID 46888634

IUPAC4-[2-[3-(2-aminoethyl)-1-[5-(4-methylsulfanylphenyl)pentyl]indol-5-yl]oxyethyl]phenol;hydrochloride
SMILESCSc1ccc(CCCCCn2cc(CCN)c3cc(OCCc4ccc(O)cc4)ccc32)cc1.Cl
InChIInChI=1S/C30H36N2O2S.ClH/c1-35-28-13-8-23(9-14-28)5-3-2-4-19-32-22-25(16-18-31)29-21-27(12-15-30(29)32)34-20-17-24-6-10-26(33)11-7-24;/h6-15,21-22,33H,2-5,16-20,31H2,1H3;1H
InChIKeyVORPZEJNKVJELB-UHFFFAOYSA-N
MW525.16 g/mol
LogP7.03
Rot. Bonds13

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

4-[2-[3-(2-aminoethyl)-1-[5-(4-methylsulfanylphenyl)pentyl]indol-5-yl]oxyethyl]phenol;hydrochloride (PubChem CID 46888634) has the molecular formula C30H37ClN2O2S and a molecular weight of 525.16 g/mol. Its IUPAC name is 4-[2-[3-(2-aminoethyl)-1-[5-(4-methylsulfanylphenyl)pentyl]indol-5-yl]oxyethyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-[2-[3-(2-aminoethyl)-1-[5-(4-methylsulfanylphenyl)pentyl]indol-5-yl]oxyethyl]phenol;hydrochloride
PubChem CID46888634
Molecular FormulaC30H37ClN2O2S
Molecular Weight525.16 g/mol
Exact Mass524.23
IUPAC Name4-[2-[3-(2-aminoethyl)-1-[5-(4-methylsulfanylphenyl)pentyl]indol-5-yl]oxyethyl]phenol;hydrochloride
SMILESCSc1ccc(CCCCCn2cc(CCN)c3cc(OCCc4ccc(O)cc4)ccc32)cc1.Cl
InChIInChI=1S/C30H36N2O2S.ClH/c1-35-28-13-8-23(9-14-28)5-3-2-4-19-32-22-25(16-18-31)29-21-27(12-15-30(29)32)34-20-17-24-6-10-26(33)11-7-24;/h6-15,21-22,33H,2-5,16-20,31H2,1H3;1H
InChIKeyVORPZEJNKVJELB-UHFFFAOYSA-N
XLogP7.03
TPSA60.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.16
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-[3-(2-aminoethyl)-1-[5-(4-methylsulfanylphenyl)pentyl]indol-5-yl]oxyethyl]phenol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(2-aminoethyl)-1-[5-(4-methylsulfanylphenyl)pentyl]indol-5-yl]oxyethyl]phenol;hydrochloride?
The IUPAC name of 4-[2-[3-(2-aminoethyl)-1-[5-(4-methylsulfanylphenyl)pentyl]indol-5-yl]oxyethyl]phenol;hydrochloride (CID 46888634) is 4-[2-[3-(2-aminoethyl)-1-[5-(4-methylsulfanylphenyl)pentyl]indol-5-yl]oxyethyl]phenol;hydrochloride.
What is the SMILES notation for 4-[2-[3-(2-aminoethyl)-1-[5-(4-methylsulfanylphenyl)pentyl]indol-5-yl]oxyethyl]phenol;hydrochloride?
The canonical SMILES for 4-[2-[3-(2-aminoethyl)-1-[5-(4-methylsulfanylphenyl)pentyl]indol-5-yl]oxyethyl]phenol;hydrochloride is CSc1ccc(CCCCCn2cc(CCN)c3cc(OCCc4ccc(O)cc4)ccc32)cc1.Cl.
What is the InChIKey of 4-[2-[3-(2-aminoethyl)-1-[5-(4-methylsulfanylphenyl)pentyl]indol-5-yl]oxyethyl]phenol;hydrochloride?
The InChIKey is VORPZEJNKVJELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O2S.ClH/c1-35-28-13-8-23(9-14-28)5-3-2-4-19-32-22-25(16-18-31)29-21-27(12-15-30(29)32)34-20-17-24-6-10-26(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-methylsulfanylphenyl)pentyl]indol-5-yl]oxyethyl]phenol;hydrochloride?
4-[2-[3-(2-aminoethyl)-1-[5-(4-methylsulfanylphenyl)pentyl]indol-5-yl]oxyethyl]phenol;hydrochloride has a molecular weight of 525.16 g/mol, XLogP of 7.03, 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-methylsulfanylphenyl)pentyl]indol-5-yl]oxyethyl]phenol;hydrochloride is sourced from PubChem (CID 46888634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).