3-[(2,4-difluorophenyl)-(4-fluorophenyl)methyl]-7-(methylsulfinylmethyl)-1H-indole

C23H18F3NOS — CID 58392423

IUPAC3-[(2,4-difluorophenyl)-(4-fluorophenyl)methyl]-7-(methylsulfinylmethyl)-1H-indole
SMILESCS(=O)Cc1cccc2c(C(c3ccc(F)cc3)c3ccc(F)cc3F)c[nH]c12
InChIInChI=1S/C23H18F3NOS/c1-29(28)13-15-3-2-4-18-20(12-27-23(15)18)22(14-5-7-16(24)8-6-14)19-10-9-17(25)11-21(19)26/h2-12,22,27H,13H2,1H3
InChIKeyCTQDUQQNYWKZQJ-UHFFFAOYSA-N
MW413.46 g/mol
LogP5.64
Rot. Bonds5

About 3-[(2,4-difluorophenyl)-(4-fluorophenyl)methyl]-7-(methylsulfinylmethyl)-1H-indole

3-[(2,4-difluorophenyl)-(4-fluorophenyl)methyl]-7-(methylsulfinylmethyl)-1H-indole (PubChem CID 58392423) has the molecular formula C23H18F3NOS and a molecular weight of 413.46 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)-(4-fluorophenyl)methyl]-7-(methylsulfinylmethyl)-1H-indole.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)-(4-fluorophenyl)methyl]-7-(methylsulfinylmethyl)-1H-indole
PubChem CID58392423
Molecular FormulaC23H18F3NOS
Molecular Weight413.46 g/mol
Exact Mass413.11
IUPAC Name3-[(2,4-difluorophenyl)-(4-fluorophenyl)methyl]-7-(methylsulfinylmethyl)-1H-indole
SMILESCS(=O)Cc1cccc2c(C(c3ccc(F)cc3)c3ccc(F)cc3F)c[nH]c12
InChIInChI=1S/C23H18F3NOS/c1-29(28)13-15-3-2-4-18-20(12-27-23(15)18)22(14-5-7-16(24)8-6-14)19-10-9-17(25)11-21(19)26/h2-12,22,27H,13H2,1H3
InChIKeyCTQDUQQNYWKZQJ-UHFFFAOYSA-N
XLogP5.64
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.46
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)-(4-fluorophenyl)methyl]-7-(methylsulfinylmethyl)-1H-indole?
The IUPAC name of 3-[(2,4-difluorophenyl)-(4-fluorophenyl)methyl]-7-(methylsulfinylmethyl)-1H-indole (CID 58392423) is 3-[(2,4-difluorophenyl)-(4-fluorophenyl)methyl]-7-(methylsulfinylmethyl)-1H-indole.
What is the SMILES notation for 3-[(2,4-difluorophenyl)-(4-fluorophenyl)methyl]-7-(methylsulfinylmethyl)-1H-indole?
The canonical SMILES for 3-[(2,4-difluorophenyl)-(4-fluorophenyl)methyl]-7-(methylsulfinylmethyl)-1H-indole is CS(=O)Cc1cccc2c(C(c3ccc(F)cc3)c3ccc(F)cc3F)c[nH]c12.
What is the InChIKey of 3-[(2,4-difluorophenyl)-(4-fluorophenyl)methyl]-7-(methylsulfinylmethyl)-1H-indole?
The InChIKey is CTQDUQQNYWKZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3NOS/c1-29(28)13-15-3-2-4-18-20(12-27-23(15)18)22(14-5-7-16(24)8-6-14)19-10-9-17(25)11-21(19)26/h2-12,22,27H,13H2,1H3.
What are the key properties of 3-[(2,4-difluorophenyl)-(4-fluorophenyl)methyl]-7-(methylsulfinylmethyl)-1H-indole?
3-[(2,4-difluorophenyl)-(4-fluorophenyl)methyl]-7-(methylsulfinylmethyl)-1H-indole has a molecular weight of 413.46 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenyl)-(4-fluorophenyl)methyl]-7-(methylsulfinylmethyl)-1H-indole is sourced from PubChem (CID 58392423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).