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

C17H16FNO2S — CID 11404334

IUPAC3-[(4-fluorophenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole
SMILESCc1[nH]c2cc(S(C)(=O)=O)ccc2c1Cc1ccc(F)cc1
InChIInChI=1S/C17H16FNO2S/c1-11-16(9-12-3-5-13(18)6-4-12)15-8-7-14(22(2,20)21)10-17(15)19-11/h3-8,10,19H,9H2,1-2H3
InChIKeyOCTQSGGVEFSDOV-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.61
Rot. Bonds3

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

3-[(4-fluorophenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole (PubChem CID 11404334) has the molecular formula C17H16FNO2S and a molecular weight of 317.39 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole
PubChem CID11404334
Molecular FormulaC17H16FNO2S
Molecular Weight317.39 g/mol
Exact Mass317.09
IUPAC Name3-[(4-fluorophenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole
SMILESCc1[nH]c2cc(S(C)(=O)=O)ccc2c1Cc1ccc(F)cc1
InChIInChI=1S/C17H16FNO2S/c1-11-16(9-12-3-5-13(18)6-4-12)15-8-7-14(22(2,20)21)10-17(15)19-11/h3-8,10,19H,9H2,1-2H3
InChIKeyOCTQSGGVEFSDOV-UHFFFAOYSA-N
XLogP3.61
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.61
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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Related Compounds

methyl 3-[(4-fluorophenyl)methyl]-2-methyl-1H-indole-5-carboxylate
CID 69324670
2-benzyl-6-methylsulfonyl-1H-benzimidazole
CID 62067786
4-(6-fluoro-2-methyl-1H-indol-3-yl)butan-2-one
CID 82493826
3-(6-fluoro-2-methyl-1H-indol-3-yl)propanenitrile
CID 82491568
4-[(2-methyl-1H-indol-3-yl)methyl]phenol
CID 21239687
5-fluoro-3-[[3-(4-fluorophenyl)sulfonyl-2-pyridinyl]methyl]-2-methyl-1H-indole
CID 141244627
2-[(6-fluoro-2-methyl-1H-indol-3-yl)methyl]cyclopentan-1-ol
CID 84632825
N-[2-(6-fluoro-2-methyl-1H-indol-3-yl)ethyl]-2-methylpropan-2-amine
CID 82498821
5-[(4-fluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole
CID 11315114
4-[(2-methyl-1H-indol-3-yl)methyl]benzohydrazide
CID 144880058
3-[(2-bromo-6-fluorophenyl)methyl]-2-methyl-1H-indole
CID 172635497
N-[(4-fluorophenyl)methyl]-6-methylsulfonylquinazolin-4-amine
CID 119045565

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole (CID 11404334) is 3-[(4-fluorophenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole is Cc1[nH]c2cc(S(C)(=O)=O)ccc2c1Cc1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole?
The InChIKey is OCTQSGGVEFSDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO2S/c1-11-16(9-12-3-5-13(18)6-4-12)15-8-7-14(22(2,20)21)10-17(15)19-11/h3-8,10,19H,9H2,1-2H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole?
3-[(4-fluorophenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole has a molecular weight of 317.39 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole is sourced from PubChem (CID 11404334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).