2-(3-methoxyphenyl)sulfonyl-1-[1-[(2,4,6-trimethylphenyl)methyl]indol-2-yl]ethanone

C27H27NO4S — CID 158019812

IUPAC2-(3-methoxyphenyl)sulfonyl-1-[1-[(2,4,6-trimethylphenyl)methyl]indol-2-yl]ethanone
SMILESCOc1cccc(S(=O)(=O)CC(=O)c2cc3ccccc3n2Cc2c(C)cc(C)cc2C)c1
InChIInChI=1S/C27H27NO4S/c1-18-12-19(2)24(20(3)13-18)16-28-25-11-6-5-8-21(25)14-26(28)27(29)17-33(30,31)23-10-7-9-22(15-23)32-4/h5-15H,16-17H2,1-4H3
InChIKeyFFXQPALEFNZGSQ-UHFFFAOYSA-N
MW461.58 g/mol
LogP5.28
Rot. Bonds7

About 2-(3-methoxyphenyl)sulfonyl-1-[1-[(2,4,6-trimethylphenyl)methyl]indol-2-yl]ethanone

2-(3-methoxyphenyl)sulfonyl-1-[1-[(2,4,6-trimethylphenyl)methyl]indol-2-yl]ethanone (PubChem CID 158019812) has the molecular formula C27H27NO4S and a molecular weight of 461.58 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)sulfonyl-1-[1-[(2,4,6-trimethylphenyl)methyl]indol-2-yl]ethanone.

Molecular Properties

Compound Name2-(3-methoxyphenyl)sulfonyl-1-[1-[(2,4,6-trimethylphenyl)methyl]indol-2-yl]ethanone
PubChem CID158019812
Molecular FormulaC27H27NO4S
Molecular Weight461.58 g/mol
Exact Mass461.17
IUPAC Name2-(3-methoxyphenyl)sulfonyl-1-[1-[(2,4,6-trimethylphenyl)methyl]indol-2-yl]ethanone
SMILESCOc1cccc(S(=O)(=O)CC(=O)c2cc3ccccc3n2Cc2c(C)cc(C)cc2C)c1
InChIInChI=1S/C27H27NO4S/c1-18-12-19(2)24(20(3)13-18)16-28-25-11-6-5-8-21(25)14-26(28)27(29)17-33(30,31)23-10-7-9-22(15-23)32-4/h5-15H,16-17H2,1-4H3
InChIKeyFFXQPALEFNZGSQ-UHFFFAOYSA-N
XLogP5.28
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.58
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)sulfonyl-1-[1-[(2,4,6-trimethylphenyl)methyl]indol-2-yl]ethanone?
The IUPAC name of 2-(3-methoxyphenyl)sulfonyl-1-[1-[(2,4,6-trimethylphenyl)methyl]indol-2-yl]ethanone (CID 158019812) is 2-(3-methoxyphenyl)sulfonyl-1-[1-[(2,4,6-trimethylphenyl)methyl]indol-2-yl]ethanone.
What is the SMILES notation for 2-(3-methoxyphenyl)sulfonyl-1-[1-[(2,4,6-trimethylphenyl)methyl]indol-2-yl]ethanone?
The canonical SMILES for 2-(3-methoxyphenyl)sulfonyl-1-[1-[(2,4,6-trimethylphenyl)methyl]indol-2-yl]ethanone is COc1cccc(S(=O)(=O)CC(=O)c2cc3ccccc3n2Cc2c(C)cc(C)cc2C)c1.
What is the InChIKey of 2-(3-methoxyphenyl)sulfonyl-1-[1-[(2,4,6-trimethylphenyl)methyl]indol-2-yl]ethanone?
The InChIKey is FFXQPALEFNZGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO4S/c1-18-12-19(2)24(20(3)13-18)16-28-25-11-6-5-8-21(25)14-26(28)27(29)17-33(30,31)23-10-7-9-22(15-23)32-4/h5-15H,16-17H2,1-4H3.
What are the key properties of 2-(3-methoxyphenyl)sulfonyl-1-[1-[(2,4,6-trimethylphenyl)methyl]indol-2-yl]ethanone?
2-(3-methoxyphenyl)sulfonyl-1-[1-[(2,4,6-trimethylphenyl)methyl]indol-2-yl]ethanone has a molecular weight of 461.58 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)sulfonyl-1-[1-[(2,4,6-trimethylphenyl)methyl]indol-2-yl]ethanone is sourced from PubChem (CID 158019812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).