[4-[5-chloro-3-(4-methylsulfonylphenyl)-1H-indol-2-yl]phenyl] acetate

C23H18ClNO4S — CID 22285774

IUPAC[4-[5-chloro-3-(4-methylsulfonylphenyl)-1H-indol-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2[nH]c3ccc(Cl)cc3c2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C23H18ClNO4S/c1-14(26)29-18-8-3-16(4-9-18)23-22(20-13-17(24)7-12-21(20)25-23)15-5-10-19(11-6-15)30(2,27)28/h3-13,25H,1-2H3
InChIKeyNMNLMJABZDBFJH-UHFFFAOYSA-N
MW439.92 g/mol
LogP5.48
Rot. Bonds4

About [4-[5-chloro-3-(4-methylsulfonylphenyl)-1H-indol-2-yl]phenyl] acetate

[4-[5-chloro-3-(4-methylsulfonylphenyl)-1H-indol-2-yl]phenyl] acetate (PubChem CID 22285774) has the molecular formula C23H18ClNO4S and a molecular weight of 439.92 g/mol. Its IUPAC name is [4-[5-chloro-3-(4-methylsulfonylphenyl)-1H-indol-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[5-chloro-3-(4-methylsulfonylphenyl)-1H-indol-2-yl]phenyl] acetate
PubChem CID22285774
Molecular FormulaC23H18ClNO4S
Molecular Weight439.92 g/mol
Exact Mass439.06
IUPAC Name[4-[5-chloro-3-(4-methylsulfonylphenyl)-1H-indol-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2[nH]c3ccc(Cl)cc3c2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C23H18ClNO4S/c1-14(26)29-18-8-3-16(4-9-18)23-22(20-13-17(24)7-12-21(20)25-23)15-5-10-19(11-6-15)30(2,27)28/h3-13,25H,1-2H3
InChIKeyNMNLMJABZDBFJH-UHFFFAOYSA-N
XLogP5.48
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.92
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl) acetate
CID 174726646
(4-chlorophenyl) acetate
CID 13410
2-(4-chlorophenyl)-3-(4-methoxyphenyl)-1H-indole
CID 71517931
5-chloro-2-(4-methylsulfonylphenyl)-1H-indole
CID 19694477
2-(4-methylsulfonylphenyl)-3-pyrimidin-5-yl-1H-indole
CID 70341361
bis(4-methylsulfonylphenyl) carbonate
CID 139898896
5-chloro-3-cyclopropyl-2-(4-methoxyphenyl)-1H-indole
CID 143870441
methyl [2-(4-nitrophenyl)-3-phenyl-1H-indol-5-yl] carbonate
CID 45380928
4-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,2-dihydropyrazole-3-thione
CID 11405876
6-chloro-4-(4-methylsulfonylphenyl)-1H-indazole
CID 121320433
[4-chloro-2-(2-chloro-N-methyl-4-methylsulfonylanilino)phenyl] acetate
CID 68846058
6-chloro-2-(4-fluorophenyl)-3-methyl-1H-quinolin-4-one
CID 131850822

Frequently Asked Questions

What is the IUPAC name of [4-[5-chloro-3-(4-methylsulfonylphenyl)-1H-indol-2-yl]phenyl] acetate?
The IUPAC name of [4-[5-chloro-3-(4-methylsulfonylphenyl)-1H-indol-2-yl]phenyl] acetate (CID 22285774) is [4-[5-chloro-3-(4-methylsulfonylphenyl)-1H-indol-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[5-chloro-3-(4-methylsulfonylphenyl)-1H-indol-2-yl]phenyl] acetate?
The canonical SMILES for [4-[5-chloro-3-(4-methylsulfonylphenyl)-1H-indol-2-yl]phenyl] acetate is CC(=O)Oc1ccc(-c2[nH]c3ccc(Cl)cc3c2-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of [4-[5-chloro-3-(4-methylsulfonylphenyl)-1H-indol-2-yl]phenyl] acetate?
The InChIKey is NMNLMJABZDBFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNO4S/c1-14(26)29-18-8-3-16(4-9-18)23-22(20-13-17(24)7-12-21(20)25-23)15-5-10-19(11-6-15)30(2,27)28/h3-13,25H,1-2H3.
What are the key properties of [4-[5-chloro-3-(4-methylsulfonylphenyl)-1H-indol-2-yl]phenyl] acetate?
[4-[5-chloro-3-(4-methylsulfonylphenyl)-1H-indol-2-yl]phenyl] acetate has a molecular weight of 439.92 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-chloro-3-(4-methylsulfonylphenyl)-1H-indol-2-yl]phenyl] acetate is sourced from PubChem (CID 22285774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).