4-[5-bromo-1-(2,3,4,5,6-pentamethylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine

C23H23BrN4O2S — CID 118737089

IUPAC4-[5-bromo-1-(2,3,4,5,6-pentamethylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine
SMILESCc1c(C)c(C)c(S(=O)(=O)n2cc(-c3ccnc(N)n3)c3cc(Br)ccc32)c(C)c1C
InChIInChI=1S/C23H23BrN4O2S/c1-12-13(2)15(4)22(16(5)14(12)3)31(29,30)28-11-19(20-8-9-26-23(25)27-20)18-10-17(24)6-7-21(18)28/h6-11H,1-5H3,(H2,25,26,27)
InChIKeySEFWSDAJKUEGGC-UHFFFAOYSA-N
MW499.43 g/mol
LogP5.22
Rot. Bonds3

About 4-[5-bromo-1-(2,3,4,5,6-pentamethylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine

4-[5-bromo-1-(2,3,4,5,6-pentamethylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine (PubChem CID 118737089) has the molecular formula C23H23BrN4O2S and a molecular weight of 499.43 g/mol. Its IUPAC name is 4-[5-bromo-1-(2,3,4,5,6-pentamethylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-bromo-1-(2,3,4,5,6-pentamethylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine
PubChem CID118737089
Molecular FormulaC23H23BrN4O2S
Molecular Weight499.43 g/mol
Exact Mass498.07
IUPAC Name4-[5-bromo-1-(2,3,4,5,6-pentamethylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine
SMILESCc1c(C)c(C)c(S(=O)(=O)n2cc(-c3ccnc(N)n3)c3cc(Br)ccc32)c(C)c1C
InChIInChI=1S/C23H23BrN4O2S/c1-12-13(2)15(4)22(16(5)14(12)3)31(29,30)28-11-19(20-8-9-26-23(25)27-20)18-10-17(24)6-7-21(18)28/h6-11H,1-5H3,(H2,25,26,27)
InChIKeySEFWSDAJKUEGGC-UHFFFAOYSA-N
XLogP5.22
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.43
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[5-bromo-1-(2,3,4,5,6-pentamethylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-1-(2,3,4,5,6-pentamethylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-[5-bromo-1-(2,3,4,5,6-pentamethylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine (CID 118737089) is 4-[5-bromo-1-(2,3,4,5,6-pentamethylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[5-bromo-1-(2,3,4,5,6-pentamethylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[5-bromo-1-(2,3,4,5,6-pentamethylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine is Cc1c(C)c(C)c(S(=O)(=O)n2cc(-c3ccnc(N)n3)c3cc(Br)ccc32)c(C)c1C.
What is the InChIKey of 4-[5-bromo-1-(2,3,4,5,6-pentamethylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine?
The InChIKey is SEFWSDAJKUEGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O2S/c1-12-13(2)15(4)22(16(5)14(12)3)31(29,30)28-11-19(20-8-9-26-23(25)27-20)18-10-17(24)6-7-21(18)28/h6-11H,1-5H3,(H2,25,26,27).
What are the key properties of 4-[5-bromo-1-(2,3,4,5,6-pentamethylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine?
4-[5-bromo-1-(2,3,4,5,6-pentamethylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine has a molecular weight of 499.43 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-1-(2,3,4,5,6-pentamethylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 118737089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).