5-methoxy-2-(4-methoxyphenyl)-3-methyl-1-(8-pyridin-2-ylsulfanyloctyl)indole

C30H36N2O2S — CID 18679830

IUPAC5-methoxy-2-(4-methoxyphenyl)-3-methyl-1-(8-pyridin-2-ylsulfanyloctyl)indole
SMILESCOc1ccc(-c2c(C)c3cc(OC)ccc3n2CCCCCCCCSc2ccccn2)cc1
InChIInChI=1S/C30H36N2O2S/c1-23-27-22-26(34-3)17-18-28(27)32(30(23)24-13-15-25(33-2)16-14-24)20-10-6-4-5-7-11-21-35-29-12-8-9-19-31-29/h8-9,12-19,22H,4-7,10-11,20-21H2,1-3H3
InChIKeyJEWMYIQBJOHMGM-UHFFFAOYSA-N
MW488.70 g/mol
LogP8.16
Rot. Bonds13

About 5-methoxy-2-(4-methoxyphenyl)-3-methyl-1-(8-pyridin-2-ylsulfanyloctyl)indole

5-methoxy-2-(4-methoxyphenyl)-3-methyl-1-(8-pyridin-2-ylsulfanyloctyl)indole (PubChem CID 18679830) has the molecular formula C30H36N2O2S and a molecular weight of 488.70 g/mol. Its IUPAC name is 5-methoxy-2-(4-methoxyphenyl)-3-methyl-1-(8-pyridin-2-ylsulfanyloctyl)indole.

Molecular Properties

Compound Name5-methoxy-2-(4-methoxyphenyl)-3-methyl-1-(8-pyridin-2-ylsulfanyloctyl)indole
PubChem CID18679830
Molecular FormulaC30H36N2O2S
Molecular Weight488.70 g/mol
Exact Mass488.25
IUPAC Name5-methoxy-2-(4-methoxyphenyl)-3-methyl-1-(8-pyridin-2-ylsulfanyloctyl)indole
SMILESCOc1ccc(-c2c(C)c3cc(OC)ccc3n2CCCCCCCCSc2ccccn2)cc1
InChIInChI=1S/C30H36N2O2S/c1-23-27-22-26(34-3)17-18-28(27)32(30(23)24-13-15-25(33-2)16-14-24)20-10-6-4-5-7-11-21-35-29-12-8-9-19-31-29/h8-9,12-19,22H,4-7,10-11,20-21H2,1-3H3
InChIKeyJEWMYIQBJOHMGM-UHFFFAOYSA-N
XLogP8.16
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.70
LogP ≤ 58.16
H-Bond Donors ≤ 50
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 5-methoxy-2-(4-methoxyphenyl)-3-methyl-1-(8-pyridin-2-ylsulfanyloctyl)indole?
The IUPAC name of 5-methoxy-2-(4-methoxyphenyl)-3-methyl-1-(8-pyridin-2-ylsulfanyloctyl)indole (CID 18679830) is 5-methoxy-2-(4-methoxyphenyl)-3-methyl-1-(8-pyridin-2-ylsulfanyloctyl)indole.
What is the SMILES notation for 5-methoxy-2-(4-methoxyphenyl)-3-methyl-1-(8-pyridin-2-ylsulfanyloctyl)indole?
The canonical SMILES for 5-methoxy-2-(4-methoxyphenyl)-3-methyl-1-(8-pyridin-2-ylsulfanyloctyl)indole is COc1ccc(-c2c(C)c3cc(OC)ccc3n2CCCCCCCCSc2ccccn2)cc1.
What is the InChIKey of 5-methoxy-2-(4-methoxyphenyl)-3-methyl-1-(8-pyridin-2-ylsulfanyloctyl)indole?
The InChIKey is JEWMYIQBJOHMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O2S/c1-23-27-22-26(34-3)17-18-28(27)32(30(23)24-13-15-25(33-2)16-14-24)20-10-6-4-5-7-11-21-35-29-12-8-9-19-31-29/h8-9,12-19,22H,4-7,10-11,20-21H2,1-3H3.
What are the key properties of 5-methoxy-2-(4-methoxyphenyl)-3-methyl-1-(8-pyridin-2-ylsulfanyloctyl)indole?
5-methoxy-2-(4-methoxyphenyl)-3-methyl-1-(8-pyridin-2-ylsulfanyloctyl)indole has a molecular weight of 488.70 g/mol, XLogP of 8.16, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(4-methoxyphenyl)-3-methyl-1-(8-pyridin-2-ylsulfanyloctyl)indole is sourced from PubChem (CID 18679830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).