3-[(2,4-difluorophenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole

C17H15F2NO2S — CID 10449604

IUPAC3-[(2,4-difluorophenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole
SMILESCc1[nH]c2cc(S(C)(=O)=O)ccc2c1Cc1ccc(F)cc1F
InChIInChI=1S/C17H15F2NO2S/c1-10-15(7-11-3-4-12(18)8-16(11)19)14-6-5-13(23(2,21)22)9-17(14)20-10/h3-6,8-9,20H,7H2,1-2H3
InChIKeyHEQWADUEXFRBSK-UHFFFAOYSA-N
MW335.38 g/mol
LogP3.75
Rot. Bonds3

About 3-[(2,4-difluorophenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole

3-[(2,4-difluorophenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole (PubChem CID 10449604) has the molecular formula C17H15F2NO2S and a molecular weight of 335.38 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole
PubChem CID10449604
Molecular FormulaC17H15F2NO2S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name3-[(2,4-difluorophenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole
SMILESCc1[nH]c2cc(S(C)(=O)=O)ccc2c1Cc1ccc(F)cc1F
InChIInChI=1S/C17H15F2NO2S/c1-10-15(7-11-3-4-12(18)8-16(11)19)14-6-5-13(23(2,21)22)9-17(14)20-10/h3-6,8-9,20H,7H2,1-2H3
InChIKeyHEQWADUEXFRBSK-UHFFFAOYSA-N
XLogP3.75
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-[(2,4-difluorophenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole?
The IUPAC name of 3-[(2,4-difluorophenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole (CID 10449604) is 3-[(2,4-difluorophenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole.
What is the SMILES notation for 3-[(2,4-difluorophenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole?
The canonical SMILES for 3-[(2,4-difluorophenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole is Cc1[nH]c2cc(S(C)(=O)=O)ccc2c1Cc1ccc(F)cc1F.
What is the InChIKey of 3-[(2,4-difluorophenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole?
The InChIKey is HEQWADUEXFRBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO2S/c1-10-15(7-11-3-4-12(18)8-16(11)19)14-6-5-13(23(2,21)22)9-17(14)20-10/h3-6,8-9,20H,7H2,1-2H3.
What are the key properties of 3-[(2,4-difluorophenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole?
3-[(2,4-difluorophenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole has a molecular weight of 335.38 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole is sourced from PubChem (CID 10449604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).