tert-butyl 2-(6-bromo-9H-thioxanthen-3-yl)indole-1-carboxylate

C26H22BrNO2S — CID 159808145

IUPACtert-butyl 2-(6-bromo-9H-thioxanthen-3-yl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc3c(c2)Sc2cc(Br)ccc2C3)cc2ccccc21
InChIInChI=1S/C26H22BrNO2S/c1-26(2,3)30-25(29)28-21-7-5-4-6-16(21)13-22(28)17-8-9-18-12-19-10-11-20(27)15-24(19)31-23(18)14-17/h4-11,13-15H,12H2,1-3H3
InChIKeyNKQXZFYSODQVQA-UHFFFAOYSA-N
MW492.44 g/mol
LogP7.91
Rot. Bonds1

About tert-butyl 2-(6-bromo-9H-thioxanthen-3-yl)indole-1-carboxylate

tert-butyl 2-(6-bromo-9H-thioxanthen-3-yl)indole-1-carboxylate (PubChem CID 159808145) has the molecular formula C26H22BrNO2S and a molecular weight of 492.44 g/mol. Its IUPAC name is tert-butyl 2-(6-bromo-9H-thioxanthen-3-yl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(6-bromo-9H-thioxanthen-3-yl)indole-1-carboxylate
PubChem CID159808145
Molecular FormulaC26H22BrNO2S
Molecular Weight492.44 g/mol
Exact Mass491.06
IUPAC Nametert-butyl 2-(6-bromo-9H-thioxanthen-3-yl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc3c(c2)Sc2cc(Br)ccc2C3)cc2ccccc21
InChIInChI=1S/C26H22BrNO2S/c1-26(2,3)30-25(29)28-21-7-5-4-6-16(21)13-22(28)17-8-9-18-12-19-10-11-20(27)15-24(19)31-23(18)14-17/h4-11,13-15H,12H2,1-3H3
InChIKeyNKQXZFYSODQVQA-UHFFFAOYSA-N
XLogP7.91
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.44
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-bromo-9H-thioxanthen-3-yl)indole-1-carboxylate?
The IUPAC name of tert-butyl 2-(6-bromo-9H-thioxanthen-3-yl)indole-1-carboxylate (CID 159808145) is tert-butyl 2-(6-bromo-9H-thioxanthen-3-yl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(6-bromo-9H-thioxanthen-3-yl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(6-bromo-9H-thioxanthen-3-yl)indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)Sc2cc(Br)ccc2C3)cc2ccccc21.
What is the InChIKey of tert-butyl 2-(6-bromo-9H-thioxanthen-3-yl)indole-1-carboxylate?
The InChIKey is NKQXZFYSODQVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrNO2S/c1-26(2,3)30-25(29)28-21-7-5-4-6-16(21)13-22(28)17-8-9-18-12-19-10-11-20(27)15-24(19)31-23(18)14-17/h4-11,13-15H,12H2,1-3H3.
What are the key properties of tert-butyl 2-(6-bromo-9H-thioxanthen-3-yl)indole-1-carboxylate?
tert-butyl 2-(6-bromo-9H-thioxanthen-3-yl)indole-1-carboxylate has a molecular weight of 492.44 g/mol, XLogP of 7.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-bromo-9H-thioxanthen-3-yl)indole-1-carboxylate is sourced from PubChem (CID 159808145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).