1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[[2-(1H-indol-3-yl)ethylamino]methyl]-6-methoxyphenoxy]ethanol;hydrochloride

C27H28BrClN2O5 — CID 17057513

IUPAC1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[[2-(1H-indol-3-yl)ethylamino]methyl]-6-methoxyphenoxy]ethanol;hydrochloride
SMILESCOc1cc(CNCCc2c[nH]c3ccccc23)cc(Br)c1OCC(O)c1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C27H27BrN2O5.ClH/c1-32-26-11-17(13-29-9-8-19-14-30-22-5-3-2-4-20(19)22)10-21(28)27(26)33-15-23(31)18-6-7-24-25(12-18)35-16-34-24;/h2-7,10-12,14,23,29-31H,8-9,13,15-16H2,1H3;1H
InChIKeyDQRHMVCBUDKHJY-UHFFFAOYSA-N
MW575.89 g/mol
LogP5.53
Rot. Bonds10

About 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[[2-(1H-indol-3-yl)ethylamino]methyl]-6-methoxyphenoxy]ethanol;hydrochloride

1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[[2-(1H-indol-3-yl)ethylamino]methyl]-6-methoxyphenoxy]ethanol;hydrochloride (PubChem CID 17057513) has the molecular formula C27H28BrClN2O5 and a molecular weight of 575.89 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[[2-(1H-indol-3-yl)ethylamino]methyl]-6-methoxyphenoxy]ethanol;hydrochloride.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[[2-(1H-indol-3-yl)ethylamino]methyl]-6-methoxyphenoxy]ethanol;hydrochloride
PubChem CID17057513
Molecular FormulaC27H28BrClN2O5
Molecular Weight575.89 g/mol
Exact Mass574.09
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[[2-(1H-indol-3-yl)ethylamino]methyl]-6-methoxyphenoxy]ethanol;hydrochloride
SMILESCOc1cc(CNCCc2c[nH]c3ccccc23)cc(Br)c1OCC(O)c1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C27H27BrN2O5.ClH/c1-32-26-11-17(13-29-9-8-19-14-30-22-5-3-2-4-20(19)22)10-21(28)27(26)33-15-23(31)18-6-7-24-25(12-18)35-16-34-24;/h2-7,10-12,14,23,29-31H,8-9,13,15-16H2,1H3;1H
InChIKeyDQRHMVCBUDKHJY-UHFFFAOYSA-N
XLogP5.53
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.89
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenoxy]ethanol
CID 17057486
1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[(hexylamino)methyl]-6-methoxyphenoxy]ethanol
CID 17057490
1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[[(4-methylphenyl)methylamino]methyl]phenoxy]ethanol
CID 17057526
1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[(thiophen-2-ylmethylamino)methyl]phenoxy]ethanol;hydrochloride
CID 17057481
2-[2-bromo-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenoxy]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 17057568
1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]ethanol;hydrochloride
CID 17057529
2-[2-bromo-4-[(furan-2-ylmethylamino)methyl]-6-methoxyphenoxy]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol;hydrochloride
CID 17057605
2-[2-bromo-4-[(furan-2-ylmethylamino)methyl]-6-methoxyphenoxy]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 17057606
N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine
CID 119106557
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 17295190
1-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylamino]propan-2-ol
CID 17057232
N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]ethanamine
CID 17057240

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[[2-(1H-indol-3-yl)ethylamino]methyl]-6-methoxyphenoxy]ethanol;hydrochloride?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[[2-(1H-indol-3-yl)ethylamino]methyl]-6-methoxyphenoxy]ethanol;hydrochloride (CID 17057513) is 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[[2-(1H-indol-3-yl)ethylamino]methyl]-6-methoxyphenoxy]ethanol;hydrochloride.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[[2-(1H-indol-3-yl)ethylamino]methyl]-6-methoxyphenoxy]ethanol;hydrochloride?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[[2-(1H-indol-3-yl)ethylamino]methyl]-6-methoxyphenoxy]ethanol;hydrochloride is COc1cc(CNCCc2c[nH]c3ccccc23)cc(Br)c1OCC(O)c1ccc2c(c1)OCO2.Cl.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[[2-(1H-indol-3-yl)ethylamino]methyl]-6-methoxyphenoxy]ethanol;hydrochloride?
The InChIKey is DQRHMVCBUDKHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN2O5.ClH/c1-32-26-11-17(13-29-9-8-19-14-30-22-5-3-2-4-20(19)22)10-21(28)27(26)33-15-23(31)18-6-7-24-25(12-18)35-16-34-24;/h2-7,10-12,14,23,29-31H,8-9,13,15-16H2,1H3;1H.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[[2-(1H-indol-3-yl)ethylamino]methyl]-6-methoxyphenoxy]ethanol;hydrochloride?
1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[[2-(1H-indol-3-yl)ethylamino]methyl]-6-methoxyphenoxy]ethanol;hydrochloride has a molecular weight of 575.89 g/mol, XLogP of 5.53, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[[2-(1H-indol-3-yl)ethylamino]methyl]-6-methoxyphenoxy]ethanol;hydrochloride is sourced from PubChem (CID 17057513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).