5-fluoro-3-[[3-(4-fluorophenyl)sulfonyl-2-pyridinyl]methyl]-2-methyl-1H-indole

C21H16F2N2O2S — CID 141244627

IUPAC5-fluoro-3-[[3-(4-fluorophenyl)sulfonyl-2-pyridinyl]methyl]-2-methyl-1H-indole
SMILESCc1[nH]c2ccc(F)cc2c1Cc1ncccc1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H16F2N2O2S/c1-13-17(18-11-15(23)6-9-19(18)25-13)12-20-21(3-2-10-24-20)28(26,27)16-7-4-14(22)5-8-16/h2-11,25H,12H2,1H3
InChIKeyBVAOJRQSEJBGCN-UHFFFAOYSA-N
MW398.43 g/mol
LogP4.57
Rot. Bonds4

About 5-fluoro-3-[[3-(4-fluorophenyl)sulfonyl-2-pyridinyl]methyl]-2-methyl-1H-indole

5-fluoro-3-[[3-(4-fluorophenyl)sulfonyl-2-pyridinyl]methyl]-2-methyl-1H-indole (PubChem CID 141244627) has the molecular formula C21H16F2N2O2S and a molecular weight of 398.43 g/mol. Its IUPAC name is 5-fluoro-3-[[3-(4-fluorophenyl)sulfonyl-2-pyridinyl]methyl]-2-methyl-1H-indole.

Molecular Properties

Compound Name5-fluoro-3-[[3-(4-fluorophenyl)sulfonyl-2-pyridinyl]methyl]-2-methyl-1H-indole
PubChem CID141244627
Molecular FormulaC21H16F2N2O2S
Molecular Weight398.43 g/mol
Exact Mass398.09
IUPAC Name5-fluoro-3-[[3-(4-fluorophenyl)sulfonyl-2-pyridinyl]methyl]-2-methyl-1H-indole
SMILESCc1[nH]c2ccc(F)cc2c1Cc1ncccc1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H16F2N2O2S/c1-13-17(18-11-15(23)6-9-19(18)25-13)12-20-21(3-2-10-24-20)28(26,27)16-7-4-14(22)5-8-16/h2-11,25H,12H2,1H3
InChIKeyBVAOJRQSEJBGCN-UHFFFAOYSA-N
XLogP4.57
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[[3-(4-fluorophenyl)sulfonyl-2-pyridinyl]methyl]-2-methyl-1H-indole?
The IUPAC name of 5-fluoro-3-[[3-(4-fluorophenyl)sulfonyl-2-pyridinyl]methyl]-2-methyl-1H-indole (CID 141244627) is 5-fluoro-3-[[3-(4-fluorophenyl)sulfonyl-2-pyridinyl]methyl]-2-methyl-1H-indole.
What is the SMILES notation for 5-fluoro-3-[[3-(4-fluorophenyl)sulfonyl-2-pyridinyl]methyl]-2-methyl-1H-indole?
The canonical SMILES for 5-fluoro-3-[[3-(4-fluorophenyl)sulfonyl-2-pyridinyl]methyl]-2-methyl-1H-indole is Cc1[nH]c2ccc(F)cc2c1Cc1ncccc1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 5-fluoro-3-[[3-(4-fluorophenyl)sulfonyl-2-pyridinyl]methyl]-2-methyl-1H-indole?
The InChIKey is BVAOJRQSEJBGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2O2S/c1-13-17(18-11-15(23)6-9-19(18)25-13)12-20-21(3-2-10-24-20)28(26,27)16-7-4-14(22)5-8-16/h2-11,25H,12H2,1H3.
What are the key properties of 5-fluoro-3-[[3-(4-fluorophenyl)sulfonyl-2-pyridinyl]methyl]-2-methyl-1H-indole?
5-fluoro-3-[[3-(4-fluorophenyl)sulfonyl-2-pyridinyl]methyl]-2-methyl-1H-indole has a molecular weight of 398.43 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[[3-(4-fluorophenyl)sulfonyl-2-pyridinyl]methyl]-2-methyl-1H-indole is sourced from PubChem (CID 141244627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).