(1,2-dimethylindol-5-yl) [4-[(1,2-dimethylindol-5-yl)oxymethyl]phenyl] sulfate

C27H26N2O5S — CID 167869311

IUPAC(1,2-dimethylindol-5-yl) [4-[(1,2-dimethylindol-5-yl)oxymethyl]phenyl] sulfate
SMILESCc1cc2cc(OCc3ccc(OS(=O)(=O)Oc4ccc5c(c4)cc(C)n5C)cc3)ccc2n1C
InChIInChI=1S/C27H26N2O5S/c1-18-13-21-15-24(9-11-26(21)28(18)3)32-17-20-5-7-23(8-6-20)33-35(30,31)34-25-10-12-27-22(16-25)14-19(2)29(27)4/h5-16H,17H2,1-4H3
InChIKeyPZDCSOPWRODCFP-UHFFFAOYSA-N
MW490.58 g/mol
LogP5.57
Rot. Bonds7

About (1,2-dimethylindol-5-yl) [4-[(1,2-dimethylindol-5-yl)oxymethyl]phenyl] sulfate

(1,2-dimethylindol-5-yl) [4-[(1,2-dimethylindol-5-yl)oxymethyl]phenyl] sulfate (PubChem CID 167869311) has the molecular formula C27H26N2O5S and a molecular weight of 490.58 g/mol. Its IUPAC name is (1,2-dimethylindol-5-yl) [4-[(1,2-dimethylindol-5-yl)oxymethyl]phenyl] sulfate.

Molecular Properties

Compound Name(1,2-dimethylindol-5-yl) [4-[(1,2-dimethylindol-5-yl)oxymethyl]phenyl] sulfate
PubChem CID167869311
Molecular FormulaC27H26N2O5S
Molecular Weight490.58 g/mol
Exact Mass490.16
IUPAC Name(1,2-dimethylindol-5-yl) [4-[(1,2-dimethylindol-5-yl)oxymethyl]phenyl] sulfate
SMILESCc1cc2cc(OCc3ccc(OS(=O)(=O)Oc4ccc5c(c4)cc(C)n5C)cc3)ccc2n1C
InChIInChI=1S/C27H26N2O5S/c1-18-13-21-15-24(9-11-26(21)28(18)3)32-17-20-5-7-23(8-6-20)33-35(30,31)34-25-10-12-27-22(16-25)14-19(2)29(27)4/h5-16H,17H2,1-4H3
InChIKeyPZDCSOPWRODCFP-UHFFFAOYSA-N
XLogP5.57
TPSA71.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.58
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1,2-dimethylindol-5-yl) [4-[(1,2-dimethylindol-5-yl)oxymethyl]phenyl] sulfate?
The IUPAC name of (1,2-dimethylindol-5-yl) [4-[(1,2-dimethylindol-5-yl)oxymethyl]phenyl] sulfate (CID 167869311) is (1,2-dimethylindol-5-yl) [4-[(1,2-dimethylindol-5-yl)oxymethyl]phenyl] sulfate.
What is the SMILES notation for (1,2-dimethylindol-5-yl) [4-[(1,2-dimethylindol-5-yl)oxymethyl]phenyl] sulfate?
The canonical SMILES for (1,2-dimethylindol-5-yl) [4-[(1,2-dimethylindol-5-yl)oxymethyl]phenyl] sulfate is Cc1cc2cc(OCc3ccc(OS(=O)(=O)Oc4ccc5c(c4)cc(C)n5C)cc3)ccc2n1C.
What is the InChIKey of (1,2-dimethylindol-5-yl) [4-[(1,2-dimethylindol-5-yl)oxymethyl]phenyl] sulfate?
The InChIKey is PZDCSOPWRODCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5S/c1-18-13-21-15-24(9-11-26(21)28(18)3)32-17-20-5-7-23(8-6-20)33-35(30,31)34-25-10-12-27-22(16-25)14-19(2)29(27)4/h5-16H,17H2,1-4H3.
What are the key properties of (1,2-dimethylindol-5-yl) [4-[(1,2-dimethylindol-5-yl)oxymethyl]phenyl] sulfate?
(1,2-dimethylindol-5-yl) [4-[(1,2-dimethylindol-5-yl)oxymethyl]phenyl] sulfate has a molecular weight of 490.58 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-dimethylindol-5-yl) [4-[(1,2-dimethylindol-5-yl)oxymethyl]phenyl] sulfate is sourced from PubChem (CID 167869311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).