1-(3,5-difluorophenyl)-3-[2-[(4-fluorophenyl)methylsulfanyl]-3H-indol-6-yl]urea

C22H16F3N3OS — CID 165068002

IUPAC1-(3,5-difluorophenyl)-3-[2-[(4-fluorophenyl)methylsulfanyl]-3H-indol-6-yl]urea
SMILESO=C(Nc1cc(F)cc(F)c1)Nc1ccc2c(c1)N=C(SCc1ccc(F)cc1)C2
InChIInChI=1S/C22H16F3N3OS/c23-15-4-1-13(2-5-15)12-30-21-7-14-3-6-18(11-20(14)28-21)26-22(29)27-19-9-16(24)8-17(25)10-19/h1-6,8-11H,7,12H2,(H2,26,27,29)
InChIKeySHANGWWDLLLWMJ-UHFFFAOYSA-N
MW427.45 g/mol
LogP6.27
Rot. Bonds4

About 1-(3,5-difluorophenyl)-3-[2-[(4-fluorophenyl)methylsulfanyl]-3H-indol-6-yl]urea

1-(3,5-difluorophenyl)-3-[2-[(4-fluorophenyl)methylsulfanyl]-3H-indol-6-yl]urea (PubChem CID 165068002) has the molecular formula C22H16F3N3OS and a molecular weight of 427.45 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-3-[2-[(4-fluorophenyl)methylsulfanyl]-3H-indol-6-yl]urea.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-3-[2-[(4-fluorophenyl)methylsulfanyl]-3H-indol-6-yl]urea
PubChem CID165068002
Molecular FormulaC22H16F3N3OS
Molecular Weight427.45 g/mol
Exact Mass427.10
IUPAC Name1-(3,5-difluorophenyl)-3-[2-[(4-fluorophenyl)methylsulfanyl]-3H-indol-6-yl]urea
SMILESO=C(Nc1cc(F)cc(F)c1)Nc1ccc2c(c1)N=C(SCc1ccc(F)cc1)C2
InChIInChI=1S/C22H16F3N3OS/c23-15-4-1-13(2-5-15)12-30-21-7-14-3-6-18(11-20(14)28-21)26-22(29)27-19-9-16(24)8-17(25)10-19/h1-6,8-11H,7,12H2,(H2,26,27,29)
InChIKeySHANGWWDLLLWMJ-UHFFFAOYSA-N
XLogP6.27
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.45
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-3-[2-[(4-fluorophenyl)methylsulfanyl]-3H-indol-6-yl]urea?
The IUPAC name of 1-(3,5-difluorophenyl)-3-[2-[(4-fluorophenyl)methylsulfanyl]-3H-indol-6-yl]urea (CID 165068002) is 1-(3,5-difluorophenyl)-3-[2-[(4-fluorophenyl)methylsulfanyl]-3H-indol-6-yl]urea.
What is the SMILES notation for 1-(3,5-difluorophenyl)-3-[2-[(4-fluorophenyl)methylsulfanyl]-3H-indol-6-yl]urea?
The canonical SMILES for 1-(3,5-difluorophenyl)-3-[2-[(4-fluorophenyl)methylsulfanyl]-3H-indol-6-yl]urea is O=C(Nc1cc(F)cc(F)c1)Nc1ccc2c(c1)N=C(SCc1ccc(F)cc1)C2.
What is the InChIKey of 1-(3,5-difluorophenyl)-3-[2-[(4-fluorophenyl)methylsulfanyl]-3H-indol-6-yl]urea?
The InChIKey is SHANGWWDLLLWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3OS/c23-15-4-1-13(2-5-15)12-30-21-7-14-3-6-18(11-20(14)28-21)26-22(29)27-19-9-16(24)8-17(25)10-19/h1-6,8-11H,7,12H2,(H2,26,27,29).
What are the key properties of 1-(3,5-difluorophenyl)-3-[2-[(4-fluorophenyl)methylsulfanyl]-3H-indol-6-yl]urea?
1-(3,5-difluorophenyl)-3-[2-[(4-fluorophenyl)methylsulfanyl]-3H-indol-6-yl]urea has a molecular weight of 427.45 g/mol, XLogP of 6.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-3-[2-[(4-fluorophenyl)methylsulfanyl]-3H-indol-6-yl]urea is sourced from PubChem (CID 165068002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).