3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-7-(methylsulfonylmethyl)-1H-indole

C23H19ClFNO2S — CID 58392269

IUPAC3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-7-(methylsulfonylmethyl)-1H-indole
SMILESCS(=O)(=O)Cc1cccc2c(C(c3ccc(F)cc3)c3ccc(Cl)cc3)c[nH]c12
InChIInChI=1S/C23H19ClFNO2S/c1-29(27,28)14-17-3-2-4-20-21(13-26-23(17)20)22(15-5-9-18(24)10-6-15)16-7-11-19(25)12-8-16/h2-13,22,26H,14H2,1H3
InChIKeyANKSZZQWRLQXGQ-UHFFFAOYSA-N
MW427.93 g/mol
LogP5.69
Rot. Bonds5

About 3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-7-(methylsulfonylmethyl)-1H-indole

3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-7-(methylsulfonylmethyl)-1H-indole (PubChem CID 58392269) has the molecular formula C23H19ClFNO2S and a molecular weight of 427.93 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-7-(methylsulfonylmethyl)-1H-indole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-7-(methylsulfonylmethyl)-1H-indole
PubChem CID58392269
Molecular FormulaC23H19ClFNO2S
Molecular Weight427.93 g/mol
Exact Mass427.08
IUPAC Name3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-7-(methylsulfonylmethyl)-1H-indole
SMILESCS(=O)(=O)Cc1cccc2c(C(c3ccc(F)cc3)c3ccc(Cl)cc3)c[nH]c12
InChIInChI=1S/C23H19ClFNO2S/c1-29(27,28)14-17-3-2-4-20-21(13-26-23(17)20)22(15-5-9-18(24)10-6-15)16-7-11-19(25)12-8-16/h2-13,22,26H,14H2,1H3
InChIKeyANKSZZQWRLQXGQ-UHFFFAOYSA-N
XLogP5.69
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.93
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-7-(methylsulfonylmethyl)-1H-indole?
The IUPAC name of 3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-7-(methylsulfonylmethyl)-1H-indole (CID 58392269) is 3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-7-(methylsulfonylmethyl)-1H-indole.
What is the SMILES notation for 3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-7-(methylsulfonylmethyl)-1H-indole?
The canonical SMILES for 3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-7-(methylsulfonylmethyl)-1H-indole is CS(=O)(=O)Cc1cccc2c(C(c3ccc(F)cc3)c3ccc(Cl)cc3)c[nH]c12.
What is the InChIKey of 3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-7-(methylsulfonylmethyl)-1H-indole?
The InChIKey is ANKSZZQWRLQXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFNO2S/c1-29(27,28)14-17-3-2-4-20-21(13-26-23(17)20)22(15-5-9-18(24)10-6-15)16-7-11-19(25)12-8-16/h2-13,22,26H,14H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-7-(methylsulfonylmethyl)-1H-indole?
3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-7-(methylsulfonylmethyl)-1H-indole has a molecular weight of 427.93 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-7-(methylsulfonylmethyl)-1H-indole is sourced from PubChem (CID 58392269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).