2-[3-[[1-(4-chlorobenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]acetic acid

C26H19ClF3NO5 — CID 45272171

IUPAC2-[3-[[1-(4-chlorobenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]acetic acid
SMILESCc1c(Cc2cccc(OCC(=O)O)c2)c2cc(OC(F)(F)F)ccc2n1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H19ClF3NO5/c1-15-21(12-16-3-2-4-19(11-16)35-14-24(32)33)22-13-20(36-26(28,29)30)9-10-23(22)31(15)25(34)17-5-7-18(27)8-6-17/h2-11,13H,12,14H2,1H3,(H,32,33)
InChIKeyMAPNDWGAIMFUJK-UHFFFAOYSA-N
MW517.89 g/mol
LogP6.24
Rot. Bonds7

About 2-[3-[[1-(4-chlorobenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]acetic acid

2-[3-[[1-(4-chlorobenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]acetic acid (PubChem CID 45272171) has the molecular formula C26H19ClF3NO5 and a molecular weight of 517.89 g/mol. Its IUPAC name is 2-[3-[[1-(4-chlorobenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[1-(4-chlorobenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]acetic acid
PubChem CID45272171
Molecular FormulaC26H19ClF3NO5
Molecular Weight517.89 g/mol
Exact Mass517.09
IUPAC Name2-[3-[[1-(4-chlorobenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]acetic acid
SMILESCc1c(Cc2cccc(OCC(=O)O)c2)c2cc(OC(F)(F)F)ccc2n1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H19ClF3NO5/c1-15-21(12-16-3-2-4-19(11-16)35-14-24(32)33)22-13-20(36-26(28,29)30)9-10-23(22)31(15)25(34)17-5-7-18(27)8-6-17/h2-11,13H,12,14H2,1H3,(H,32,33)
InChIKeyMAPNDWGAIMFUJK-UHFFFAOYSA-N
XLogP6.24
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.89
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-(4-chlorobenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[1-(4-chlorobenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]acetic acid (CID 45272171) is 2-[3-[[1-(4-chlorobenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[1-(4-chlorobenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[1-(4-chlorobenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]acetic acid is Cc1c(Cc2cccc(OCC(=O)O)c2)c2cc(OC(F)(F)F)ccc2n1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[3-[[1-(4-chlorobenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]acetic acid?
The InChIKey is MAPNDWGAIMFUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF3NO5/c1-15-21(12-16-3-2-4-19(11-16)35-14-24(32)33)22-13-20(36-26(28,29)30)9-10-23(22)31(15)25(34)17-5-7-18(27)8-6-17/h2-11,13H,12,14H2,1H3,(H,32,33).
What are the key properties of 2-[3-[[1-(4-chlorobenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]acetic acid?
2-[3-[[1-(4-chlorobenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]acetic acid has a molecular weight of 517.89 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-(4-chlorobenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 45272171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).