2-[5-methoxy-2-methyl-1-[(4-methylsulfonylphenyl)methyl]indol-3-yl]acetic acid

C20H21NO5S — CID 11853567

IUPAC2-[5-methoxy-2-methyl-1-[(4-methylsulfonylphenyl)methyl]indol-3-yl]acetic acid
SMILESCOc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H21NO5S/c1-13-17(11-20(22)23)18-10-15(26-2)6-9-19(18)21(13)12-14-4-7-16(8-5-14)27(3,24)25/h4-10H,11-12H2,1-3H3,(H,22,23)
InChIKeyWQICEOXZEMHCJI-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.04
Rot. Bonds6

About 2-[5-methoxy-2-methyl-1-[(4-methylsulfonylphenyl)methyl]indol-3-yl]acetic acid

2-[5-methoxy-2-methyl-1-[(4-methylsulfonylphenyl)methyl]indol-3-yl]acetic acid (PubChem CID 11853567) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is 2-[5-methoxy-2-methyl-1-[(4-methylsulfonylphenyl)methyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-methoxy-2-methyl-1-[(4-methylsulfonylphenyl)methyl]indol-3-yl]acetic acid
PubChem CID11853567
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name2-[5-methoxy-2-methyl-1-[(4-methylsulfonylphenyl)methyl]indol-3-yl]acetic acid
SMILESCOc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H21NO5S/c1-13-17(11-20(22)23)18-10-15(26-2)6-9-19(18)21(13)12-14-4-7-16(8-5-14)27(3,24)25/h4-10H,11-12H2,1-3H3,(H,22,23)
InChIKeyWQICEOXZEMHCJI-UHFFFAOYSA-N
XLogP3.04
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[5-methoxy-2-methyl-1-[(4-methylsulfonylphenyl)methyl]indol-3-yl]acetic acid?
The IUPAC name of 2-[5-methoxy-2-methyl-1-[(4-methylsulfonylphenyl)methyl]indol-3-yl]acetic acid (CID 11853567) is 2-[5-methoxy-2-methyl-1-[(4-methylsulfonylphenyl)methyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-methoxy-2-methyl-1-[(4-methylsulfonylphenyl)methyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-methoxy-2-methyl-1-[(4-methylsulfonylphenyl)methyl]indol-3-yl]acetic acid is COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-[5-methoxy-2-methyl-1-[(4-methylsulfonylphenyl)methyl]indol-3-yl]acetic acid?
The InChIKey is WQICEOXZEMHCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-13-17(11-20(22)23)18-10-15(26-2)6-9-19(18)21(13)12-14-4-7-16(8-5-14)27(3,24)25/h4-10H,11-12H2,1-3H3,(H,22,23).
What are the key properties of 2-[5-methoxy-2-methyl-1-[(4-methylsulfonylphenyl)methyl]indol-3-yl]acetic acid?
2-[5-methoxy-2-methyl-1-[(4-methylsulfonylphenyl)methyl]indol-3-yl]acetic acid has a molecular weight of 387.46 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-2-methyl-1-[(4-methylsulfonylphenyl)methyl]indol-3-yl]acetic acid is sourced from PubChem (CID 11853567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).