2-[4-[3-(diethylaminomethyl)-5-[4-(trifluoromethyl)phenyl]indol-1-yl]sulfonyl-2-methylphenoxy]acetic acid

C29H29F3N2O5S — CID 58901940

IUPAC2-[4-[3-(diethylaminomethyl)-5-[4-(trifluoromethyl)phenyl]indol-1-yl]sulfonyl-2-methylphenoxy]acetic acid
SMILESCCN(CC)Cc1cn(S(=O)(=O)c2ccc(OCC(=O)O)c(C)c2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc12
InChIInChI=1S/C29H29F3N2O5S/c1-4-33(5-2)16-22-17-34(40(37,38)24-11-13-27(19(3)14-24)39-18-28(35)36)26-12-8-21(15-25(22)26)20-6-9-23(10-7-20)29(30,31)32/h6-15,17H,4-5,16,18H2,1-3H3,(H,35,36)
InChIKeyHCAMATNRKGBINR-UHFFFAOYSA-N
MW574.62 g/mol
LogP6.18
Rot. Bonds10

About 2-[4-[3-(diethylaminomethyl)-5-[4-(trifluoromethyl)phenyl]indol-1-yl]sulfonyl-2-methylphenoxy]acetic acid

2-[4-[3-(diethylaminomethyl)-5-[4-(trifluoromethyl)phenyl]indol-1-yl]sulfonyl-2-methylphenoxy]acetic acid (PubChem CID 58901940) has the molecular formula C29H29F3N2O5S and a molecular weight of 574.62 g/mol. Its IUPAC name is 2-[4-[3-(diethylaminomethyl)-5-[4-(trifluoromethyl)phenyl]indol-1-yl]sulfonyl-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(diethylaminomethyl)-5-[4-(trifluoromethyl)phenyl]indol-1-yl]sulfonyl-2-methylphenoxy]acetic acid
PubChem CID58901940
Molecular FormulaC29H29F3N2O5S
Molecular Weight574.62 g/mol
Exact Mass574.17
IUPAC Name2-[4-[3-(diethylaminomethyl)-5-[4-(trifluoromethyl)phenyl]indol-1-yl]sulfonyl-2-methylphenoxy]acetic acid
SMILESCCN(CC)Cc1cn(S(=O)(=O)c2ccc(OCC(=O)O)c(C)c2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc12
InChIInChI=1S/C29H29F3N2O5S/c1-4-33(5-2)16-22-17-34(40(37,38)24-11-13-27(19(3)14-24)39-18-28(35)36)26-12-8-21(15-25(22)26)20-6-9-23(10-7-20)29(30,31)32/h6-15,17H,4-5,16,18H2,1-3H3,(H,35,36)
InChIKeyHCAMATNRKGBINR-UHFFFAOYSA-N
XLogP6.18
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.62
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(diethylaminomethyl)-5-[4-(trifluoromethyl)phenyl]indol-1-yl]sulfonyl-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[3-(diethylaminomethyl)-5-[4-(trifluoromethyl)phenyl]indol-1-yl]sulfonyl-2-methylphenoxy]acetic acid (CID 58901940) is 2-[4-[3-(diethylaminomethyl)-5-[4-(trifluoromethyl)phenyl]indol-1-yl]sulfonyl-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-(diethylaminomethyl)-5-[4-(trifluoromethyl)phenyl]indol-1-yl]sulfonyl-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-(diethylaminomethyl)-5-[4-(trifluoromethyl)phenyl]indol-1-yl]sulfonyl-2-methylphenoxy]acetic acid is CCN(CC)Cc1cn(S(=O)(=O)c2ccc(OCC(=O)O)c(C)c2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc12.
What is the InChIKey of 2-[4-[3-(diethylaminomethyl)-5-[4-(trifluoromethyl)phenyl]indol-1-yl]sulfonyl-2-methylphenoxy]acetic acid?
The InChIKey is HCAMATNRKGBINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N2O5S/c1-4-33(5-2)16-22-17-34(40(37,38)24-11-13-27(19(3)14-24)39-18-28(35)36)26-12-8-21(15-25(22)26)20-6-9-23(10-7-20)29(30,31)32/h6-15,17H,4-5,16,18H2,1-3H3,(H,35,36).
What are the key properties of 2-[4-[3-(diethylaminomethyl)-5-[4-(trifluoromethyl)phenyl]indol-1-yl]sulfonyl-2-methylphenoxy]acetic acid?
2-[4-[3-(diethylaminomethyl)-5-[4-(trifluoromethyl)phenyl]indol-1-yl]sulfonyl-2-methylphenoxy]acetic acid has a molecular weight of 574.62 g/mol, XLogP of 6.18, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(diethylaminomethyl)-5-[4-(trifluoromethyl)phenyl]indol-1-yl]sulfonyl-2-methylphenoxy]acetic acid is sourced from PubChem (CID 58901940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).