3-tert-butylsulfanyl-1-methyl-2-phenylindole

C19H21NS — CID 14938449

IUPAC3-tert-butylsulfanyl-1-methyl-2-phenylindole
SMILESCn1c(-c2ccccc2)c(SC(C)(C)C)c2ccccc21
InChIInChI=1S/C19H21NS/c1-19(2,3)21-18-15-12-8-9-13-16(15)20(4)17(18)14-10-6-5-7-11-14/h5-13H,1-4H3
InChIKeyFHGBUGNCNRERTQ-UHFFFAOYSA-N
MW295.45 g/mol
LogP5.74
Rot. Bonds2

About 3-tert-butylsulfanyl-1-methyl-2-phenylindole

3-tert-butylsulfanyl-1-methyl-2-phenylindole (PubChem CID 14938449) has the molecular formula C19H21NS and a molecular weight of 295.45 g/mol. Its IUPAC name is 3-tert-butylsulfanyl-1-methyl-2-phenylindole.

Molecular Properties

Compound Name3-tert-butylsulfanyl-1-methyl-2-phenylindole
PubChem CID14938449
Molecular FormulaC19H21NS
Molecular Weight295.45 g/mol
Exact Mass295.14
IUPAC Name3-tert-butylsulfanyl-1-methyl-2-phenylindole
SMILESCn1c(-c2ccccc2)c(SC(C)(C)C)c2ccccc21
InChIInChI=1S/C19H21NS/c1-19(2,3)21-18-15-12-8-9-13-16(15)20(4)17(18)14-10-6-5-7-11-14/h5-13H,1-4H3
InChIKeyFHGBUGNCNRERTQ-UHFFFAOYSA-N
XLogP5.74
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.45
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfanyl-1-methyl-2-phenylindole?
The IUPAC name of 3-tert-butylsulfanyl-1-methyl-2-phenylindole (CID 14938449) is 3-tert-butylsulfanyl-1-methyl-2-phenylindole.
What is the SMILES notation for 3-tert-butylsulfanyl-1-methyl-2-phenylindole?
The canonical SMILES for 3-tert-butylsulfanyl-1-methyl-2-phenylindole is Cn1c(-c2ccccc2)c(SC(C)(C)C)c2ccccc21.
What is the InChIKey of 3-tert-butylsulfanyl-1-methyl-2-phenylindole?
The InChIKey is FHGBUGNCNRERTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NS/c1-19(2,3)21-18-15-12-8-9-13-16(15)20(4)17(18)14-10-6-5-7-11-14/h5-13H,1-4H3.
What are the key properties of 3-tert-butylsulfanyl-1-methyl-2-phenylindole?
3-tert-butylsulfanyl-1-methyl-2-phenylindole has a molecular weight of 295.45 g/mol, XLogP of 5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfanyl-1-methyl-2-phenylindole is sourced from PubChem (CID 14938449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).