2-[(2-bromophenoxy)methyl]-5-methyl-1-(4-methylphenyl)sulfonylindole

C23H20BrNO3S — CID 102502829

IUPAC2-[(2-bromophenoxy)methyl]-5-methyl-1-(4-methylphenyl)sulfonylindole
SMILESCc1ccc(S(=O)(=O)n2c(COc3ccccc3Br)cc3cc(C)ccc32)cc1
InChIInChI=1S/C23H20BrNO3S/c1-16-7-10-20(11-8-16)29(26,27)25-19(14-18-13-17(2)9-12-22(18)25)15-28-23-6-4-3-5-21(23)24/h3-14H,15H2,1-2H3
InChIKeyHKKYTYWVVVKSJY-UHFFFAOYSA-N
MW470.39 g/mol
LogP5.84
Rot. Bonds5

About 2-[(2-bromophenoxy)methyl]-5-methyl-1-(4-methylphenyl)sulfonylindole

2-[(2-bromophenoxy)methyl]-5-methyl-1-(4-methylphenyl)sulfonylindole (PubChem CID 102502829) has the molecular formula C23H20BrNO3S and a molecular weight of 470.39 g/mol. Its IUPAC name is 2-[(2-bromophenoxy)methyl]-5-methyl-1-(4-methylphenyl)sulfonylindole.

Molecular Properties

Compound Name2-[(2-bromophenoxy)methyl]-5-methyl-1-(4-methylphenyl)sulfonylindole
PubChem CID102502829
Molecular FormulaC23H20BrNO3S
Molecular Weight470.39 g/mol
Exact Mass469.03
IUPAC Name2-[(2-bromophenoxy)methyl]-5-methyl-1-(4-methylphenyl)sulfonylindole
SMILESCc1ccc(S(=O)(=O)n2c(COc3ccccc3Br)cc3cc(C)ccc32)cc1
InChIInChI=1S/C23H20BrNO3S/c1-16-7-10-20(11-8-16)29(26,27)25-19(14-18-13-17(2)9-12-22(18)25)15-28-23-6-4-3-5-21(23)24/h3-14H,15H2,1-2H3
InChIKeyHKKYTYWVVVKSJY-UHFFFAOYSA-N
XLogP5.84
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.39
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(bromomethyl)-1-(4-methylphenyl)sulfonylindole
CID 19047864
5-bromo-2-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylindole
CID 135298225
3-[1-(benzenesulfonyl)-5-methylindol-2-yl]propanoic acid
CID 68677465
1-(benzenesulfonyl)-2-ethyl-5-methylsulfonylindole
CID 139760319
5-methyl-1-(4-methylphenyl)sulfonylindol-2-ol
CID 90800425
2-benzyl-1-(4-methylphenyl)sulfonylindole
CID 139092275
7-bromo-2-[(2-chlorophenyl)methyl]-1-(4-methylphenyl)sulfonylindole
CID 123233802
[6-bromo-5-methoxy-1-(4-methylphenyl)sulfonylindol-2-yl]methylcarbamic acid
CID 174242692
1-(4-methylphenyl)sulfonyl-2-phenylmethoxyindole
CID 146169896
13,18-bis-(4-methylphenyl)sulfonyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.022,27]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene
CID 177415197
[5-bromo-6-hydroxy-1-(4-methylphenyl)sulfonylindol-2-yl]methylcarbamic acid
CID 174242758
2-fluoro-1-(4-methylphenyl)sulfonylindole
CID 14921041

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenoxy)methyl]-5-methyl-1-(4-methylphenyl)sulfonylindole?
The IUPAC name of 2-[(2-bromophenoxy)methyl]-5-methyl-1-(4-methylphenyl)sulfonylindole (CID 102502829) is 2-[(2-bromophenoxy)methyl]-5-methyl-1-(4-methylphenyl)sulfonylindole.
What is the SMILES notation for 2-[(2-bromophenoxy)methyl]-5-methyl-1-(4-methylphenyl)sulfonylindole?
The canonical SMILES for 2-[(2-bromophenoxy)methyl]-5-methyl-1-(4-methylphenyl)sulfonylindole is Cc1ccc(S(=O)(=O)n2c(COc3ccccc3Br)cc3cc(C)ccc32)cc1.
What is the InChIKey of 2-[(2-bromophenoxy)methyl]-5-methyl-1-(4-methylphenyl)sulfonylindole?
The InChIKey is HKKYTYWVVVKSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrNO3S/c1-16-7-10-20(11-8-16)29(26,27)25-19(14-18-13-17(2)9-12-22(18)25)15-28-23-6-4-3-5-21(23)24/h3-14H,15H2,1-2H3.
What are the key properties of 2-[(2-bromophenoxy)methyl]-5-methyl-1-(4-methylphenyl)sulfonylindole?
2-[(2-bromophenoxy)methyl]-5-methyl-1-(4-methylphenyl)sulfonylindole has a molecular weight of 470.39 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenoxy)methyl]-5-methyl-1-(4-methylphenyl)sulfonylindole is sourced from PubChem (CID 102502829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).