2-[4-[[(2R)-oxiran-2-yl]methoxy]-1H-indol-3-yl]ethyl-tritylazanium

C32H31N2O2+ — CID 7073050

IUPAC2-[4-[[(2R)-oxiran-2-yl]methoxy]-1H-indol-3-yl]ethyl-tritylazanium
SMILESc1ccc(C([NH2+]CCc2c[nH]c3cccc(OC[C@H]4CO4)c23)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H30N2O2/c1-4-11-25(12-5-1)32(26-13-6-2-7-14-26,27-15-8-3-9-16-27)34-20-19-24-21-33-29-17-10-18-30(31(24)29)36-23-28-22-35-28/h1-18,21,28,33-34H,19-20,22-23H2/p+1/t28-/m1/s1
InChIKeyQRZGZLKGADHPCU-MUUNZHRXSA-O
MW475.61 g/mol
LogP5.04
Rot. Bonds10

About 2-[4-[[(2R)-oxiran-2-yl]methoxy]-1H-indol-3-yl]ethyl-tritylazanium

2-[4-[[(2R)-oxiran-2-yl]methoxy]-1H-indol-3-yl]ethyl-tritylazanium (PubChem CID 7073050) has the molecular formula C32H31N2O2+ and a molecular weight of 475.61 g/mol. Its IUPAC name is 2-[4-[[(2R)-oxiran-2-yl]methoxy]-1H-indol-3-yl]ethyl-tritylazanium.

Molecular Properties

Compound Name2-[4-[[(2R)-oxiran-2-yl]methoxy]-1H-indol-3-yl]ethyl-tritylazanium
PubChem CID7073050
Molecular FormulaC32H31N2O2+
Molecular Weight475.61 g/mol
Exact Mass475.24
IUPAC Name2-[4-[[(2R)-oxiran-2-yl]methoxy]-1H-indol-3-yl]ethyl-tritylazanium
SMILESc1ccc(C([NH2+]CCc2c[nH]c3cccc(OC[C@H]4CO4)c23)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H30N2O2/c1-4-11-25(12-5-1)32(26-13-6-2-7-14-26,27-15-8-3-9-16-27)34-20-19-24-21-33-29-17-10-18-30(31(24)29)36-23-28-22-35-28/h1-18,21,28,33-34H,19-20,22-23H2/p+1/t28-/m1/s1
InChIKeyQRZGZLKGADHPCU-MUUNZHRXSA-O
XLogP5.04
TPSA54.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2R)-oxiran-2-yl]methoxy]-1H-indol-3-yl]ethyl-tritylazanium?
The IUPAC name of 2-[4-[[(2R)-oxiran-2-yl]methoxy]-1H-indol-3-yl]ethyl-tritylazanium (CID 7073050) is 2-[4-[[(2R)-oxiran-2-yl]methoxy]-1H-indol-3-yl]ethyl-tritylazanium.
What is the SMILES notation for 2-[4-[[(2R)-oxiran-2-yl]methoxy]-1H-indol-3-yl]ethyl-tritylazanium?
The canonical SMILES for 2-[4-[[(2R)-oxiran-2-yl]methoxy]-1H-indol-3-yl]ethyl-tritylazanium is c1ccc(C([NH2+]CCc2c[nH]c3cccc(OC[C@H]4CO4)c23)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[4-[[(2R)-oxiran-2-yl]methoxy]-1H-indol-3-yl]ethyl-tritylazanium?
The InChIKey is QRZGZLKGADHPCU-MUUNZHRXSA-O. The full InChI is InChI=1S/C32H30N2O2/c1-4-11-25(12-5-1)32(26-13-6-2-7-14-26,27-15-8-3-9-16-27)34-20-19-24-21-33-29-17-10-18-30(31(24)29)36-23-28-22-35-28/h1-18,21,28,33-34H,19-20,22-23H2/p+1/t28-/m1/s1.
What are the key properties of 2-[4-[[(2R)-oxiran-2-yl]methoxy]-1H-indol-3-yl]ethyl-tritylazanium?
2-[4-[[(2R)-oxiran-2-yl]methoxy]-1H-indol-3-yl]ethyl-tritylazanium has a molecular weight of 475.61 g/mol, XLogP of 5.04, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2R)-oxiran-2-yl]methoxy]-1H-indol-3-yl]ethyl-tritylazanium is sourced from PubChem (CID 7073050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).