8-chloro-2-(1-methylindol-3-yl)-2,3-dihydrothiochromen-4-one

C18H14ClNOS — CID 118722173

IUPAC8-chloro-2-(1-methylindol-3-yl)-2,3-dihydrothiochromen-4-one
SMILESCn1cc(C2CC(=O)c3cccc(Cl)c3S2)c2ccccc21
InChIInChI=1S/C18H14ClNOS/c1-20-10-13(11-5-2-3-8-15(11)20)17-9-16(21)12-6-4-7-14(19)18(12)22-17/h2-8,10,17H,9H2,1H3
InChIKeyHTCYTJBTKANYSX-UHFFFAOYSA-N
MW327.84 g/mol
LogP5.25
Rot. Bonds1

About 8-chloro-2-(1-methylindol-3-yl)-2,3-dihydrothiochromen-4-one

8-chloro-2-(1-methylindol-3-yl)-2,3-dihydrothiochromen-4-one (PubChem CID 118722173) has the molecular formula C18H14ClNOS and a molecular weight of 327.84 g/mol. Its IUPAC name is 8-chloro-2-(1-methylindol-3-yl)-2,3-dihydrothiochromen-4-one.

Molecular Properties

Compound Name8-chloro-2-(1-methylindol-3-yl)-2,3-dihydrothiochromen-4-one
PubChem CID118722173
Molecular FormulaC18H14ClNOS
Molecular Weight327.84 g/mol
Exact Mass327.05
IUPAC Name8-chloro-2-(1-methylindol-3-yl)-2,3-dihydrothiochromen-4-one
SMILESCn1cc(C2CC(=O)c3cccc(Cl)c3S2)c2ccccc21
InChIInChI=1S/C18H14ClNOS/c1-20-10-13(11-5-2-3-8-15(11)20)17-9-16(21)12-6-4-7-14(19)18(12)22-17/h2-8,10,17H,9H2,1H3
InChIKeyHTCYTJBTKANYSX-UHFFFAOYSA-N
XLogP5.25
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.84
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-(1-methylindol-3-yl)-2,3-dihydrothiochromen-4-one?
The IUPAC name of 8-chloro-2-(1-methylindol-3-yl)-2,3-dihydrothiochromen-4-one (CID 118722173) is 8-chloro-2-(1-methylindol-3-yl)-2,3-dihydrothiochromen-4-one.
What is the SMILES notation for 8-chloro-2-(1-methylindol-3-yl)-2,3-dihydrothiochromen-4-one?
The canonical SMILES for 8-chloro-2-(1-methylindol-3-yl)-2,3-dihydrothiochromen-4-one is Cn1cc(C2CC(=O)c3cccc(Cl)c3S2)c2ccccc21.
What is the InChIKey of 8-chloro-2-(1-methylindol-3-yl)-2,3-dihydrothiochromen-4-one?
The InChIKey is HTCYTJBTKANYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNOS/c1-20-10-13(11-5-2-3-8-15(11)20)17-9-16(21)12-6-4-7-14(19)18(12)22-17/h2-8,10,17H,9H2,1H3.
What are the key properties of 8-chloro-2-(1-methylindol-3-yl)-2,3-dihydrothiochromen-4-one?
8-chloro-2-(1-methylindol-3-yl)-2,3-dihydrothiochromen-4-one has a molecular weight of 327.84 g/mol, XLogP of 5.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-(1-methylindol-3-yl)-2,3-dihydrothiochromen-4-one is sourced from PubChem (CID 118722173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).