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

C18H19NO3S — CID 11244379

IUPAC3-[(4-methoxyphenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole
SMILESCOc1ccc(Cc2c(C)[nH]c3cc(S(C)(=O)=O)ccc23)cc1
InChIInChI=1S/C18H19NO3S/c1-12-17(10-13-4-6-14(22-2)7-5-13)16-9-8-15(23(3,20)21)11-18(16)19-12/h4-9,11,19H,10H2,1-3H3
InChIKeyYCMQQDZQXUJCTD-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.48
Rot. Bonds4

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

3-[(4-methoxyphenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole (PubChem CID 11244379) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole
PubChem CID11244379
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name3-[(4-methoxyphenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole
SMILESCOc1ccc(Cc2c(C)[nH]c3cc(S(C)(=O)=O)ccc23)cc1
InChIInChI=1S/C18H19NO3S/c1-12-17(10-13-4-6-14(22-2)7-5-13)16-9-8-15(23(3,20)21)11-18(16)19-12/h4-9,11,19H,10H2,1-3H3
InChIKeyYCMQQDZQXUJCTD-UHFFFAOYSA-N
XLogP3.48
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.48
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 3-[(4-methoxyphenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole (CID 11244379) is 3-[(4-methoxyphenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole is COc1ccc(Cc2c(C)[nH]c3cc(S(C)(=O)=O)ccc23)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole?
The InChIKey is YCMQQDZQXUJCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-12-17(10-13-4-6-14(22-2)7-5-13)16-9-8-15(23(3,20)21)11-18(16)19-12/h4-9,11,19H,10H2,1-3H3.
What are the key properties of 3-[(4-methoxyphenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole?
3-[(4-methoxyphenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole has a molecular weight of 329.42 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-2-methyl-6-methylsulfonyl-1H-indole is sourced from PubChem (CID 11244379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).