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

C17H16ClNO2S — CID 11279052

IUPAC3-[(4-chlorophenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole
SMILESCc1[nH]c2cc(S(C)(=O)=O)ccc2c1Cc1ccc(Cl)cc1
InChIInChI=1S/C17H16ClNO2S/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
InChIKeyITXKLTRVWHOZFH-UHFFFAOYSA-N
MW333.84 g/mol
LogP4.12
Rot. Bonds3

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

3-[(4-chlorophenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole (PubChem CID 11279052) has the molecular formula C17H16ClNO2S and a molecular weight of 333.84 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole
PubChem CID11279052
Molecular FormulaC17H16ClNO2S
Molecular Weight333.84 g/mol
Exact Mass333.06
IUPAC Name3-[(4-chlorophenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole
SMILESCc1[nH]c2cc(S(C)(=O)=O)ccc2c1Cc1ccc(Cl)cc1
InChIInChI=1S/C17H16ClNO2S/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
InChIKeyITXKLTRVWHOZFH-UHFFFAOYSA-N
XLogP4.12
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 54.12
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-[(4-chlorophenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole (CID 11279052) is 3-[(4-chlorophenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole is Cc1[nH]c2cc(S(C)(=O)=O)ccc2c1Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole?
The InChIKey is ITXKLTRVWHOZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2S/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-chlorophenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole?
3-[(4-chlorophenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole has a molecular weight of 333.84 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole is sourced from PubChem (CID 11279052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).