2-(4-hydroxyphenyl)-3-methyl-1-(8-pyridin-2-ylsulfanyloctyl)indol-5-ol

C28H32N2O2S — CID 18679851

IUPAC2-(4-hydroxyphenyl)-3-methyl-1-(8-pyridin-2-ylsulfanyloctyl)indol-5-ol
SMILESCc1c(-c2ccc(O)cc2)n(CCCCCCCCSc2ccccn2)c2ccc(O)cc12
InChIInChI=1S/C28H32N2O2S/c1-21-25-20-24(32)15-16-26(25)30(28(21)22-11-13-23(31)14-12-22)18-8-4-2-3-5-9-19-33-27-10-6-7-17-29-27/h6-7,10-17,20,31-32H,2-5,8-9,18-19H2,1H3
InChIKeySTCHLPHXJIJFIW-UHFFFAOYSA-N
MW460.64 g/mol
LogP7.56
Rot. Bonds11

About 2-(4-hydroxyphenyl)-3-methyl-1-(8-pyridin-2-ylsulfanyloctyl)indol-5-ol

2-(4-hydroxyphenyl)-3-methyl-1-(8-pyridin-2-ylsulfanyloctyl)indol-5-ol (PubChem CID 18679851) has the molecular formula C28H32N2O2S and a molecular weight of 460.64 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-3-methyl-1-(8-pyridin-2-ylsulfanyloctyl)indol-5-ol.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-3-methyl-1-(8-pyridin-2-ylsulfanyloctyl)indol-5-ol
PubChem CID18679851
Molecular FormulaC28H32N2O2S
Molecular Weight460.64 g/mol
Exact Mass460.22
IUPAC Name2-(4-hydroxyphenyl)-3-methyl-1-(8-pyridin-2-ylsulfanyloctyl)indol-5-ol
SMILESCc1c(-c2ccc(O)cc2)n(CCCCCCCCSc2ccccn2)c2ccc(O)cc12
InChIInChI=1S/C28H32N2O2S/c1-21-25-20-24(32)15-16-26(25)30(28(21)22-11-13-23(31)14-12-22)18-8-4-2-3-5-9-19-33-27-10-6-7-17-29-27/h6-7,10-17,20,31-32H,2-5,8-9,18-19H2,1H3
InChIKeySTCHLPHXJIJFIW-UHFFFAOYSA-N
XLogP7.56
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.64
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-3-methyl-1-(8-pyridin-2-ylsulfanyloctyl)indol-5-ol?
The IUPAC name of 2-(4-hydroxyphenyl)-3-methyl-1-(8-pyridin-2-ylsulfanyloctyl)indol-5-ol (CID 18679851) is 2-(4-hydroxyphenyl)-3-methyl-1-(8-pyridin-2-ylsulfanyloctyl)indol-5-ol.
What is the SMILES notation for 2-(4-hydroxyphenyl)-3-methyl-1-(8-pyridin-2-ylsulfanyloctyl)indol-5-ol?
The canonical SMILES for 2-(4-hydroxyphenyl)-3-methyl-1-(8-pyridin-2-ylsulfanyloctyl)indol-5-ol is Cc1c(-c2ccc(O)cc2)n(CCCCCCCCSc2ccccn2)c2ccc(O)cc12.
What is the InChIKey of 2-(4-hydroxyphenyl)-3-methyl-1-(8-pyridin-2-ylsulfanyloctyl)indol-5-ol?
The InChIKey is STCHLPHXJIJFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2S/c1-21-25-20-24(32)15-16-26(25)30(28(21)22-11-13-23(31)14-12-22)18-8-4-2-3-5-9-19-33-27-10-6-7-17-29-27/h6-7,10-17,20,31-32H,2-5,8-9,18-19H2,1H3.
What are the key properties of 2-(4-hydroxyphenyl)-3-methyl-1-(8-pyridin-2-ylsulfanyloctyl)indol-5-ol?
2-(4-hydroxyphenyl)-3-methyl-1-(8-pyridin-2-ylsulfanyloctyl)indol-5-ol has a molecular weight of 460.64 g/mol, XLogP of 7.56, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)-3-methyl-1-(8-pyridin-2-ylsulfanyloctyl)indol-5-ol is sourced from PubChem (CID 18679851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).