5-chloro-1-(4-methylphenyl)sulfonylindole;ethyl formate

C18H18ClNO4S — CID 174618464

IUPAC5-chloro-1-(4-methylphenyl)sulfonylindole;ethyl formate
SMILESCCOC=O.Cc1ccc(S(=O)(=O)n2ccc3cc(Cl)ccc32)cc1
InChIInChI=1S/C15H12ClNO2S.C3H6O2/c1-11-2-5-14(6-3-11)20(18,19)17-9-8-12-10-13(16)4-7-15(12)17;1-2-5-3-4/h2-10H,1H3;3H,2H2,1H3
InChIKeyCUJIUBSESPQKPS-UHFFFAOYSA-N
MW379.87 g/mol
LogP4.02
Rot. Bonds4

About 5-chloro-1-(4-methylphenyl)sulfonylindole;ethyl formate

5-chloro-1-(4-methylphenyl)sulfonylindole;ethyl formate (PubChem CID 174618464) has the molecular formula C18H18ClNO4S and a molecular weight of 379.87 g/mol. Its IUPAC name is 5-chloro-1-(4-methylphenyl)sulfonylindole;ethyl formate.

Molecular Properties

Compound Name5-chloro-1-(4-methylphenyl)sulfonylindole;ethyl formate
PubChem CID174618464
Molecular FormulaC18H18ClNO4S
Molecular Weight379.87 g/mol
Exact Mass379.06
IUPAC Name5-chloro-1-(4-methylphenyl)sulfonylindole;ethyl formate
SMILESCCOC=O.Cc1ccc(S(=O)(=O)n2ccc3cc(Cl)ccc32)cc1
InChIInChI=1S/C15H12ClNO2S.C3H6O2/c1-11-2-5-14(6-3-11)20(18,19)17-9-8-12-10-13(16)4-7-15(12)17;1-2-5-3-4/h2-10H,1H3;3H,2H2,1H3
InChIKeyCUJIUBSESPQKPS-UHFFFAOYSA-N
XLogP4.02
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(4-methylphenyl)sulfonylindole;ethyl formate?
The IUPAC name of 5-chloro-1-(4-methylphenyl)sulfonylindole;ethyl formate (CID 174618464) is 5-chloro-1-(4-methylphenyl)sulfonylindole;ethyl formate.
What is the SMILES notation for 5-chloro-1-(4-methylphenyl)sulfonylindole;ethyl formate?
The canonical SMILES for 5-chloro-1-(4-methylphenyl)sulfonylindole;ethyl formate is CCOC=O.Cc1ccc(S(=O)(=O)n2ccc3cc(Cl)ccc32)cc1.
What is the InChIKey of 5-chloro-1-(4-methylphenyl)sulfonylindole;ethyl formate?
The InChIKey is CUJIUBSESPQKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO2S.C3H6O2/c1-11-2-5-14(6-3-11)20(18,19)17-9-8-12-10-13(16)4-7-15(12)17;1-2-5-3-4/h2-10H,1H3;3H,2H2,1H3.
What are the key properties of 5-chloro-1-(4-methylphenyl)sulfonylindole;ethyl formate?
5-chloro-1-(4-methylphenyl)sulfonylindole;ethyl formate has a molecular weight of 379.87 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(4-methylphenyl)sulfonylindole;ethyl formate is sourced from PubChem (CID 174618464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).