2-cyclobutyl-3-(3,4,5-trimethoxyphenyl)sulfanyl-1H-indole

C21H23NO3S — CID 71545189

IUPAC2-cyclobutyl-3-(3,4,5-trimethoxyphenyl)sulfanyl-1H-indole
SMILESCOc1cc(Sc2c(C3CCC3)[nH]c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C21H23NO3S/c1-23-17-11-14(12-18(24-2)20(17)25-3)26-21-15-9-4-5-10-16(15)22-19(21)13-7-6-8-13/h4-5,9-13,22H,6-8H2,1-3H3
InChIKeyIKSLDRLTOXLNAB-UHFFFAOYSA-N
MW369.49 g/mol
LogP5.61
Rot. Bonds6

About 2-cyclobutyl-3-(3,4,5-trimethoxyphenyl)sulfanyl-1H-indole

2-cyclobutyl-3-(3,4,5-trimethoxyphenyl)sulfanyl-1H-indole (PubChem CID 71545189) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is 2-cyclobutyl-3-(3,4,5-trimethoxyphenyl)sulfanyl-1H-indole.

Molecular Properties

Compound Name2-cyclobutyl-3-(3,4,5-trimethoxyphenyl)sulfanyl-1H-indole
PubChem CID71545189
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name2-cyclobutyl-3-(3,4,5-trimethoxyphenyl)sulfanyl-1H-indole
SMILESCOc1cc(Sc2c(C3CCC3)[nH]c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C21H23NO3S/c1-23-17-11-14(12-18(24-2)20(17)25-3)26-21-15-9-4-5-10-16(15)22-19(21)13-7-6-8-13/h4-5,9-13,22H,6-8H2,1-3H3
InChIKeyIKSLDRLTOXLNAB-UHFFFAOYSA-N
XLogP5.61
TPSA43.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.49
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-3-(3,4,5-trimethoxyphenyl)sulfanyl-1H-indole?
The IUPAC name of 2-cyclobutyl-3-(3,4,5-trimethoxyphenyl)sulfanyl-1H-indole (CID 71545189) is 2-cyclobutyl-3-(3,4,5-trimethoxyphenyl)sulfanyl-1H-indole.
What is the SMILES notation for 2-cyclobutyl-3-(3,4,5-trimethoxyphenyl)sulfanyl-1H-indole?
The canonical SMILES for 2-cyclobutyl-3-(3,4,5-trimethoxyphenyl)sulfanyl-1H-indole is COc1cc(Sc2c(C3CCC3)[nH]c3ccccc23)cc(OC)c1OC.
What is the InChIKey of 2-cyclobutyl-3-(3,4,5-trimethoxyphenyl)sulfanyl-1H-indole?
The InChIKey is IKSLDRLTOXLNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-23-17-11-14(12-18(24-2)20(17)25-3)26-21-15-9-4-5-10-16(15)22-19(21)13-7-6-8-13/h4-5,9-13,22H,6-8H2,1-3H3.
What are the key properties of 2-cyclobutyl-3-(3,4,5-trimethoxyphenyl)sulfanyl-1H-indole?
2-cyclobutyl-3-(3,4,5-trimethoxyphenyl)sulfanyl-1H-indole has a molecular weight of 369.49 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-3-(3,4,5-trimethoxyphenyl)sulfanyl-1H-indole is sourced from PubChem (CID 71545189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).