6-bromo-3-(2,3-dihydroindol-1-yl)thiochromen-4-one

C17H12BrNOS — CID 7482676

IUPAC6-bromo-3-(2,3-dihydroindol-1-yl)thiochromen-4-one
SMILESO=c1c(N2CCc3ccccc32)csc2ccc(Br)cc12
InChIInChI=1S/C17H12BrNOS/c18-12-5-6-16-13(9-12)17(20)15(10-21-16)19-8-7-11-3-1-2-4-14(11)19/h1-6,9-10H,7-8H2
InChIKeyYNQUAYOLOQBCMC-UHFFFAOYSA-N
MW358.26 g/mol
LogP4.72
Rot. Bonds1

About 6-bromo-3-(2,3-dihydroindol-1-yl)thiochromen-4-one

6-bromo-3-(2,3-dihydroindol-1-yl)thiochromen-4-one (PubChem CID 7482676) has the molecular formula C17H12BrNOS and a molecular weight of 358.26 g/mol. Its IUPAC name is 6-bromo-3-(2,3-dihydroindol-1-yl)thiochromen-4-one.

Molecular Properties

Compound Name6-bromo-3-(2,3-dihydroindol-1-yl)thiochromen-4-one
PubChem CID7482676
Molecular FormulaC17H12BrNOS
Molecular Weight358.26 g/mol
Exact Mass356.98
IUPAC Name6-bromo-3-(2,3-dihydroindol-1-yl)thiochromen-4-one
SMILESO=c1c(N2CCc3ccccc32)csc2ccc(Br)cc12
InChIInChI=1S/C17H12BrNOS/c18-12-5-6-16-13(9-12)17(20)15(10-21-16)19-8-7-11-3-1-2-4-14(11)19/h1-6,9-10H,7-8H2
InChIKeyYNQUAYOLOQBCMC-UHFFFAOYSA-N
XLogP4.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(2,3-dihydroindol-1-yl)thiochromen-4-one?
The IUPAC name of 6-bromo-3-(2,3-dihydroindol-1-yl)thiochromen-4-one (CID 7482676) is 6-bromo-3-(2,3-dihydroindol-1-yl)thiochromen-4-one.
What is the SMILES notation for 6-bromo-3-(2,3-dihydroindol-1-yl)thiochromen-4-one?
The canonical SMILES for 6-bromo-3-(2,3-dihydroindol-1-yl)thiochromen-4-one is O=c1c(N2CCc3ccccc32)csc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-3-(2,3-dihydroindol-1-yl)thiochromen-4-one?
The InChIKey is YNQUAYOLOQBCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNOS/c18-12-5-6-16-13(9-12)17(20)15(10-21-16)19-8-7-11-3-1-2-4-14(11)19/h1-6,9-10H,7-8H2.
What are the key properties of 6-bromo-3-(2,3-dihydroindol-1-yl)thiochromen-4-one?
6-bromo-3-(2,3-dihydroindol-1-yl)thiochromen-4-one has a molecular weight of 358.26 g/mol, XLogP of 4.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(2,3-dihydroindol-1-yl)thiochromen-4-one is sourced from PubChem (CID 7482676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).