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

C18H14ClNOS — CID 118722167

IUPAC6-chloro-2-(1-methylindol-3-yl)-2,3-dihydrothiochromen-4-one
SMILESCn1cc(C2CC(=O)c3cc(Cl)ccc3S2)c2ccccc21
InChIInChI=1S/C18H14ClNOS/c1-20-10-14(12-4-2-3-5-15(12)20)18-9-16(21)13-8-11(19)6-7-17(13)22-18/h2-8,10,18H,9H2,1H3
InChIKeySGHDHKJTMKYTQB-UHFFFAOYSA-N
MW327.84 g/mol
LogP5.25
Rot. Bonds1

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

6-chloro-2-(1-methylindol-3-yl)-2,3-dihydrothiochromen-4-one (PubChem CID 118722167) has the molecular formula C18H14ClNOS and a molecular weight of 327.84 g/mol. Its IUPAC name is 6-chloro-2-(1-methylindol-3-yl)-2,3-dihydrothiochromen-4-one.

Molecular Properties

Compound Name6-chloro-2-(1-methylindol-3-yl)-2,3-dihydrothiochromen-4-one
PubChem CID118722167
Molecular FormulaC18H14ClNOS
Molecular Weight327.84 g/mol
Exact Mass327.05
IUPAC Name6-chloro-2-(1-methylindol-3-yl)-2,3-dihydrothiochromen-4-one
SMILESCn1cc(C2CC(=O)c3cc(Cl)ccc3S2)c2ccccc21
InChIInChI=1S/C18H14ClNOS/c1-20-10-14(12-4-2-3-5-15(12)20)18-9-16(21)13-8-11(19)6-7-17(13)22-18/h2-8,10,18H,9H2,1H3
InChIKeySGHDHKJTMKYTQB-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 6-chloro-2-(1-methylindol-3-yl)-2,3-dihydrothiochromen-4-one?
The IUPAC name of 6-chloro-2-(1-methylindol-3-yl)-2,3-dihydrothiochromen-4-one (CID 118722167) is 6-chloro-2-(1-methylindol-3-yl)-2,3-dihydrothiochromen-4-one.
What is the SMILES notation for 6-chloro-2-(1-methylindol-3-yl)-2,3-dihydrothiochromen-4-one?
The canonical SMILES for 6-chloro-2-(1-methylindol-3-yl)-2,3-dihydrothiochromen-4-one is Cn1cc(C2CC(=O)c3cc(Cl)ccc3S2)c2ccccc21.
What is the InChIKey of 6-chloro-2-(1-methylindol-3-yl)-2,3-dihydrothiochromen-4-one?
The InChIKey is SGHDHKJTMKYTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNOS/c1-20-10-14(12-4-2-3-5-15(12)20)18-9-16(21)13-8-11(19)6-7-17(13)22-18/h2-8,10,18H,9H2,1H3.
What are the key properties of 6-chloro-2-(1-methylindol-3-yl)-2,3-dihydrothiochromen-4-one?
6-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 6-chloro-2-(1-methylindol-3-yl)-2,3-dihydrothiochromen-4-one is sourced from PubChem (CID 118722167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).