6,7-dichloro-4-(3-fluorocyclobutyl)oxy-1-(4-methylphenyl)sulfanylindole

C19H16Cl2FNOS — CID 170610027

IUPAC6,7-dichloro-4-(3-fluorocyclobutyl)oxy-1-(4-methylphenyl)sulfanylindole
SMILESCc1ccc(Sn2ccc3c(OC4CC(F)C4)cc(Cl)c(Cl)c32)cc1
InChIInChI=1S/C19H16Cl2FNOS/c1-11-2-4-14(5-3-11)25-23-7-6-15-17(24-13-8-12(22)9-13)10-16(20)18(21)19(15)23/h2-7,10,12-13H,8-9H2,1H3
InChIKeyHIXNXNWOAIZFRK-UHFFFAOYSA-N
MW396.31 g/mol
LogP6.69
Rot. Bonds4

About 6,7-dichloro-4-(3-fluorocyclobutyl)oxy-1-(4-methylphenyl)sulfanylindole

6,7-dichloro-4-(3-fluorocyclobutyl)oxy-1-(4-methylphenyl)sulfanylindole (PubChem CID 170610027) has the molecular formula C19H16Cl2FNOS and a molecular weight of 396.31 g/mol. Its IUPAC name is 6,7-dichloro-4-(3-fluorocyclobutyl)oxy-1-(4-methylphenyl)sulfanylindole.

Molecular Properties

Compound Name6,7-dichloro-4-(3-fluorocyclobutyl)oxy-1-(4-methylphenyl)sulfanylindole
PubChem CID170610027
Molecular FormulaC19H16Cl2FNOS
Molecular Weight396.31 g/mol
Exact Mass395.03
IUPAC Name6,7-dichloro-4-(3-fluorocyclobutyl)oxy-1-(4-methylphenyl)sulfanylindole
SMILESCc1ccc(Sn2ccc3c(OC4CC(F)C4)cc(Cl)c(Cl)c32)cc1
InChIInChI=1S/C19H16Cl2FNOS/c1-11-2-4-14(5-3-11)25-23-7-6-15-17(24-13-8-12(22)9-13)10-16(20)18(21)19(15)23/h2-7,10,12-13H,8-9H2,1H3
InChIKeyHIXNXNWOAIZFRK-UHFFFAOYSA-N
XLogP6.69
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.31
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-4-(3-fluorocyclobutyl)oxy-1-(4-methylphenyl)sulfanylindole?
The IUPAC name of 6,7-dichloro-4-(3-fluorocyclobutyl)oxy-1-(4-methylphenyl)sulfanylindole (CID 170610027) is 6,7-dichloro-4-(3-fluorocyclobutyl)oxy-1-(4-methylphenyl)sulfanylindole.
What is the SMILES notation for 6,7-dichloro-4-(3-fluorocyclobutyl)oxy-1-(4-methylphenyl)sulfanylindole?
The canonical SMILES for 6,7-dichloro-4-(3-fluorocyclobutyl)oxy-1-(4-methylphenyl)sulfanylindole is Cc1ccc(Sn2ccc3c(OC4CC(F)C4)cc(Cl)c(Cl)c32)cc1.
What is the InChIKey of 6,7-dichloro-4-(3-fluorocyclobutyl)oxy-1-(4-methylphenyl)sulfanylindole?
The InChIKey is HIXNXNWOAIZFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2FNOS/c1-11-2-4-14(5-3-11)25-23-7-6-15-17(24-13-8-12(22)9-13)10-16(20)18(21)19(15)23/h2-7,10,12-13H,8-9H2,1H3.
What are the key properties of 6,7-dichloro-4-(3-fluorocyclobutyl)oxy-1-(4-methylphenyl)sulfanylindole?
6,7-dichloro-4-(3-fluorocyclobutyl)oxy-1-(4-methylphenyl)sulfanylindole has a molecular weight of 396.31 g/mol, XLogP of 6.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-4-(3-fluorocyclobutyl)oxy-1-(4-methylphenyl)sulfanylindole is sourced from PubChem (CID 170610027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).