[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylindol-3-yl] butanoate

C27H35NO4S — CID 57201994

IUPAC[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylindol-3-yl] butanoate
SMILESCCCC(=O)Oc1cn(S(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c2ccccc12
InChIInChI=1S/C27H35NO4S/c1-8-11-26(29)32-25-16-28(24-13-10-9-12-21(24)25)33(30,31)27-22(18(4)5)14-20(17(2)3)15-23(27)19(6)7/h9-10,12-19H,8,11H2,1-7H3
InChIKeyLLBSXVFKMWKVFC-UHFFFAOYSA-N
MW469.65 g/mol
LogP6.95
Rot. Bonds8

About [1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylindol-3-yl] butanoate

[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylindol-3-yl] butanoate (PubChem CID 57201994) has the molecular formula C27H35NO4S and a molecular weight of 469.65 g/mol. Its IUPAC name is [1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylindol-3-yl] butanoate.

Molecular Properties

Compound Name[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylindol-3-yl] butanoate
PubChem CID57201994
Molecular FormulaC27H35NO4S
Molecular Weight469.65 g/mol
Exact Mass469.23
IUPAC Name[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylindol-3-yl] butanoate
SMILESCCCC(=O)Oc1cn(S(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c2ccccc12
InChIInChI=1S/C27H35NO4S/c1-8-11-26(29)32-25-16-28(24-13-10-9-12-21(24)25)33(30,31)27-22(18(4)5)14-20(17(2)3)15-23(27)19(6)7/h9-10,12-19H,8,11H2,1-7H3
InChIKeyLLBSXVFKMWKVFC-UHFFFAOYSA-N
XLogP6.95
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.65
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylindol-3-yl] butanoate 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 [1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylindol-3-yl] butanoate?
The IUPAC name of [1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylindol-3-yl] butanoate (CID 57201994) is [1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylindol-3-yl] butanoate.
What is the SMILES notation for [1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylindol-3-yl] butanoate?
The canonical SMILES for [1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylindol-3-yl] butanoate is CCCC(=O)Oc1cn(S(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c2ccccc12.
What is the InChIKey of [1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylindol-3-yl] butanoate?
The InChIKey is LLBSXVFKMWKVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO4S/c1-8-11-26(29)32-25-16-28(24-13-10-9-12-21(24)25)33(30,31)27-22(18(4)5)14-20(17(2)3)15-23(27)19(6)7/h9-10,12-19H,8,11H2,1-7H3.
What are the key properties of [1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylindol-3-yl] butanoate?
[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylindol-3-yl] butanoate has a molecular weight of 469.65 g/mol, XLogP of 6.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylindol-3-yl] butanoate is sourced from PubChem (CID 57201994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).