2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl-trimethylazanium

C27H31N2O3+ — CID 10187770

IUPAC2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl-trimethylazanium
SMILESCc1c(-c2ccc(O)cc2)n(Cc2ccc(OCC[N+](C)(C)C)cc2)c2ccc(O)cc12
InChIInChI=1S/C27H30N2O3/c1-19-25-17-23(31)11-14-26(25)28(27(19)21-7-9-22(30)10-8-21)18-20-5-12-24(13-6-20)32-16-15-29(2,3)4/h5-14,17H,15-16,18H2,1-4H3,(H-,30,31)/p+1
InChIKeyVBWDKTVWVPZAOM-UHFFFAOYSA-O
MW431.56 g/mol
LogP5.16
Rot. Bonds7

About 2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl-trimethylazanium

2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl-trimethylazanium (PubChem CID 10187770) has the molecular formula C27H31N2O3+ and a molecular weight of 431.56 g/mol. Its IUPAC name is 2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl-trimethylazanium
PubChem CID10187770
Molecular FormulaC27H31N2O3+
Molecular Weight431.56 g/mol
Exact Mass431.23
IUPAC Name2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl-trimethylazanium
SMILESCc1c(-c2ccc(O)cc2)n(Cc2ccc(OCC[N+](C)(C)C)cc2)c2ccc(O)cc12
InChIInChI=1S/C27H30N2O3/c1-19-25-17-23(31)11-14-26(25)28(27(19)21-7-9-22(30)10-8-21)18-20-5-12-24(13-6-20)32-16-15-29(2,3)4/h5-14,17H,15-16,18H2,1-4H3,(H-,30,31)/p+1
InChIKeyVBWDKTVWVPZAOM-UHFFFAOYSA-O
XLogP5.16
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl-trimethylazanium?
The IUPAC name of 2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl-trimethylazanium (CID 10187770) is 2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl-trimethylazanium.
What is the SMILES notation for 2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl-trimethylazanium?
The canonical SMILES for 2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl-trimethylazanium is Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCC[N+](C)(C)C)cc2)c2ccc(O)cc12.
What is the InChIKey of 2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl-trimethylazanium?
The InChIKey is VBWDKTVWVPZAOM-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H30N2O3/c1-19-25-17-23(31)11-14-26(25)28(27(19)21-7-9-22(30)10-8-21)18-20-5-12-24(13-6-20)32-16-15-29(2,3)4/h5-14,17H,15-16,18H2,1-4H3,(H-,30,31)/p+1.
What are the key properties of 2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl-trimethylazanium?
2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl-trimethylazanium has a molecular weight of 431.56 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl-trimethylazanium is sourced from PubChem (CID 10187770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).