6-chloro-2-(1H-indol-3-yl)-2,3-dihydrothiochromen-4-one

C17H12ClNOS — CID 118722165

IUPAC6-chloro-2-(1H-indol-3-yl)-2,3-dihydrothiochromen-4-one
SMILESO=C1CC(c2c[nH]c3ccccc23)Sc2ccc(Cl)cc21
InChIInChI=1S/C17H12ClNOS/c18-10-5-6-16-12(7-10)15(20)8-17(21-16)13-9-19-14-4-2-1-3-11(13)14/h1-7,9,17,19H,8H2
InChIKeyWZESXKIADXVSGI-UHFFFAOYSA-N
MW313.81 g/mol
LogP5.24
Rot. Bonds1

About 6-chloro-2-(1H-indol-3-yl)-2,3-dihydrothiochromen-4-one

6-chloro-2-(1H-indol-3-yl)-2,3-dihydrothiochromen-4-one (PubChem CID 118722165) has the molecular formula C17H12ClNOS and a molecular weight of 313.81 g/mol. Its IUPAC name is 6-chloro-2-(1H-indol-3-yl)-2,3-dihydrothiochromen-4-one.

Molecular Properties

Compound Name6-chloro-2-(1H-indol-3-yl)-2,3-dihydrothiochromen-4-one
PubChem CID118722165
Molecular FormulaC17H12ClNOS
Molecular Weight313.81 g/mol
Exact Mass313.03
IUPAC Name6-chloro-2-(1H-indol-3-yl)-2,3-dihydrothiochromen-4-one
SMILESO=C1CC(c2c[nH]c3ccccc23)Sc2ccc(Cl)cc21
InChIInChI=1S/C17H12ClNOS/c18-10-5-6-16-12(7-10)15(20)8-17(21-16)13-9-19-14-4-2-1-3-11(13)14/h1-7,9,17,19H,8H2
InChIKeyWZESXKIADXVSGI-UHFFFAOYSA-N
XLogP5.24
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.81
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(1H-indol-3-yl)-2,3-dihydrothiochromen-4-one?
The IUPAC name of 6-chloro-2-(1H-indol-3-yl)-2,3-dihydrothiochromen-4-one (CID 118722165) is 6-chloro-2-(1H-indol-3-yl)-2,3-dihydrothiochromen-4-one.
What is the SMILES notation for 6-chloro-2-(1H-indol-3-yl)-2,3-dihydrothiochromen-4-one?
The canonical SMILES for 6-chloro-2-(1H-indol-3-yl)-2,3-dihydrothiochromen-4-one is O=C1CC(c2c[nH]c3ccccc23)Sc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-2-(1H-indol-3-yl)-2,3-dihydrothiochromen-4-one?
The InChIKey is WZESXKIADXVSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNOS/c18-10-5-6-16-12(7-10)15(20)8-17(21-16)13-9-19-14-4-2-1-3-11(13)14/h1-7,9,17,19H,8H2.
What are the key properties of 6-chloro-2-(1H-indol-3-yl)-2,3-dihydrothiochromen-4-one?
6-chloro-2-(1H-indol-3-yl)-2,3-dihydrothiochromen-4-one has a molecular weight of 313.81 g/mol, XLogP of 5.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(1H-indol-3-yl)-2,3-dihydrothiochromen-4-one is sourced from PubChem (CID 118722165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).