4-(2,2-dimethoxyethyl)-1-(4-methylphenyl)sulfonylindole

C19H21NO4S — CID 71323715

IUPAC4-(2,2-dimethoxyethyl)-1-(4-methylphenyl)sulfonylindole
SMILESCOC(Cc1cccc2c1ccn2S(=O)(=O)c1ccc(C)cc1)OC
InChIInChI=1S/C19H21NO4S/c1-14-7-9-16(10-8-14)25(21,22)20-12-11-17-15(5-4-6-18(17)20)13-19(23-2)24-3/h4-12,19H,13H2,1-3H3
InChIKeyXKLAQSYXQFZBCQ-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.35
Rot. Bonds6

About 4-(2,2-dimethoxyethyl)-1-(4-methylphenyl)sulfonylindole

4-(2,2-dimethoxyethyl)-1-(4-methylphenyl)sulfonylindole (PubChem CID 71323715) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is 4-(2,2-dimethoxyethyl)-1-(4-methylphenyl)sulfonylindole.

Molecular Properties

Compound Name4-(2,2-dimethoxyethyl)-1-(4-methylphenyl)sulfonylindole
PubChem CID71323715
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name4-(2,2-dimethoxyethyl)-1-(4-methylphenyl)sulfonylindole
SMILESCOC(Cc1cccc2c1ccn2S(=O)(=O)c1ccc(C)cc1)OC
InChIInChI=1S/C19H21NO4S/c1-14-7-9-16(10-8-14)25(21,22)20-12-11-17-15(5-4-6-18(17)20)13-19(23-2)24-3/h4-12,19H,13H2,1-3H3
InChIKeyXKLAQSYXQFZBCQ-UHFFFAOYSA-N
XLogP3.35
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethoxyethyl)-1-(4-methylphenyl)sulfonylindole?
The IUPAC name of 4-(2,2-dimethoxyethyl)-1-(4-methylphenyl)sulfonylindole (CID 71323715) is 4-(2,2-dimethoxyethyl)-1-(4-methylphenyl)sulfonylindole.
What is the SMILES notation for 4-(2,2-dimethoxyethyl)-1-(4-methylphenyl)sulfonylindole?
The canonical SMILES for 4-(2,2-dimethoxyethyl)-1-(4-methylphenyl)sulfonylindole is COC(Cc1cccc2c1ccn2S(=O)(=O)c1ccc(C)cc1)OC.
What is the InChIKey of 4-(2,2-dimethoxyethyl)-1-(4-methylphenyl)sulfonylindole?
The InChIKey is XKLAQSYXQFZBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-14-7-9-16(10-8-14)25(21,22)20-12-11-17-15(5-4-6-18(17)20)13-19(23-2)24-3/h4-12,19H,13H2,1-3H3.
What are the key properties of 4-(2,2-dimethoxyethyl)-1-(4-methylphenyl)sulfonylindole?
4-(2,2-dimethoxyethyl)-1-(4-methylphenyl)sulfonylindole has a molecular weight of 359.45 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethoxyethyl)-1-(4-methylphenyl)sulfonylindole is sourced from PubChem (CID 71323715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).