3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-5-fluoro-7-(methylsulfinylmethyl)-1H-indole

C23H18ClF2NOS — CID 58392491

IUPAC3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-5-fluoro-7-(methylsulfinylmethyl)-1H-indole
SMILESCS(=O)Cc1cc(F)cc2c(C(c3ccc(F)cc3)c3ccc(Cl)cc3)c[nH]c12
InChIInChI=1S/C23H18ClF2NOS/c1-29(28)13-16-10-19(26)11-20-21(12-27-23(16)20)22(14-2-6-17(24)7-3-14)15-4-8-18(25)9-5-15/h2-12,22,27H,13H2,1H3
InChIKeyPVLPICWFEPICBB-UHFFFAOYSA-N
MW429.92 g/mol
LogP6.16
Rot. Bonds5

About 3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-5-fluoro-7-(methylsulfinylmethyl)-1H-indole

3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-5-fluoro-7-(methylsulfinylmethyl)-1H-indole (PubChem CID 58392491) has the molecular formula C23H18ClF2NOS and a molecular weight of 429.92 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-5-fluoro-7-(methylsulfinylmethyl)-1H-indole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-5-fluoro-7-(methylsulfinylmethyl)-1H-indole
PubChem CID58392491
Molecular FormulaC23H18ClF2NOS
Molecular Weight429.92 g/mol
Exact Mass429.08
IUPAC Name3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-5-fluoro-7-(methylsulfinylmethyl)-1H-indole
SMILESCS(=O)Cc1cc(F)cc2c(C(c3ccc(F)cc3)c3ccc(Cl)cc3)c[nH]c12
InChIInChI=1S/C23H18ClF2NOS/c1-29(28)13-16-10-19(26)11-20-21(12-27-23(16)20)22(14-2-6-17(24)7-3-14)15-4-8-18(25)9-5-15/h2-12,22,27H,13H2,1H3
InChIKeyPVLPICWFEPICBB-UHFFFAOYSA-N
XLogP6.16
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.92
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-5-fluoro-7-(methylsulfinylmethyl)-1H-indole?
The IUPAC name of 3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-5-fluoro-7-(methylsulfinylmethyl)-1H-indole (CID 58392491) is 3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-5-fluoro-7-(methylsulfinylmethyl)-1H-indole.
What is the SMILES notation for 3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-5-fluoro-7-(methylsulfinylmethyl)-1H-indole?
The canonical SMILES for 3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-5-fluoro-7-(methylsulfinylmethyl)-1H-indole is CS(=O)Cc1cc(F)cc2c(C(c3ccc(F)cc3)c3ccc(Cl)cc3)c[nH]c12.
What is the InChIKey of 3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-5-fluoro-7-(methylsulfinylmethyl)-1H-indole?
The InChIKey is PVLPICWFEPICBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF2NOS/c1-29(28)13-16-10-19(26)11-20-21(12-27-23(16)20)22(14-2-6-17(24)7-3-14)15-4-8-18(25)9-5-15/h2-12,22,27H,13H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-5-fluoro-7-(methylsulfinylmethyl)-1H-indole?
3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-5-fluoro-7-(methylsulfinylmethyl)-1H-indole has a molecular weight of 429.92 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-5-fluoro-7-(methylsulfinylmethyl)-1H-indole is sourced from PubChem (CID 58392491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).