methyl 4-[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]butanoate

C23H24F3NO4S — CID 44600156

IUPACmethyl 4-[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]butanoate
SMILESCOC(=O)CCCc1cc2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1cccc(C(C)C)c1
InChIInChI=1S/C23H24F3NO4S/c1-15(2)16-6-4-8-20(14-16)32(29,30)27-19(7-5-9-22(28)31-3)13-17-12-18(23(24,25)26)10-11-21(17)27/h4,6,8,10-15H,5,7,9H2,1-3H3
InChIKeyDQOXQZZWUYZNJE-UHFFFAOYSA-N
MW467.51 g/mol
LogP5.52
Rot. Bonds7

About methyl 4-[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]butanoate

methyl 4-[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]butanoate (PubChem CID 44600156) has the molecular formula C23H24F3NO4S and a molecular weight of 467.51 g/mol. Its IUPAC name is methyl 4-[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]butanoate
PubChem CID44600156
Molecular FormulaC23H24F3NO4S
Molecular Weight467.51 g/mol
Exact Mass467.14
IUPAC Namemethyl 4-[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]butanoate
SMILESCOC(=O)CCCc1cc2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1cccc(C(C)C)c1
InChIInChI=1S/C23H24F3NO4S/c1-15(2)16-6-4-8-20(14-16)32(29,30)27-19(7-5-9-22(28)31-3)13-17-12-18(23(24,25)26)10-11-21(17)27/h4,6,8,10-15H,5,7,9H2,1-3H3
InChIKeyDQOXQZZWUYZNJE-UHFFFAOYSA-N
XLogP5.52
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.51
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]butanoate?
The IUPAC name of methyl 4-[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]butanoate (CID 44600156) is methyl 4-[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]butanoate.
What is the SMILES notation for methyl 4-[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]butanoate?
The canonical SMILES for methyl 4-[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]butanoate is COC(=O)CCCc1cc2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1cccc(C(C)C)c1.
What is the InChIKey of methyl 4-[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]butanoate?
The InChIKey is DQOXQZZWUYZNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3NO4S/c1-15(2)16-6-4-8-20(14-16)32(29,30)27-19(7-5-9-22(28)31-3)13-17-12-18(23(24,25)26)10-11-21(17)27/h4,6,8,10-15H,5,7,9H2,1-3H3.
What are the key properties of methyl 4-[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]butanoate?
methyl 4-[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]butanoate has a molecular weight of 467.51 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]butanoate is sourced from PubChem (CID 44600156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).