5-cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]benzoic acid

C25H19F3N2O2 — CID 90153164

IUPAC5-cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]benzoic acid
SMILESO=C(O)c1cc(C2CC2)ccc1Nc1ccc2c(ccn2-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C25H19F3N2O2/c26-25(27,28)18-4-7-20(8-5-18)30-12-11-17-13-19(6-10-23(17)30)29-22-9-3-16(15-1-2-15)14-21(22)24(31)32/h3-15,29H,1-2H2,(H,31,32)
InChIKeyZYXJJMZAJZXIIL-UHFFFAOYSA-N
MW436.43 g/mol
LogP6.97
Rot. Bonds5

About 5-cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]benzoic acid

5-cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]benzoic acid (PubChem CID 90153164) has the molecular formula C25H19F3N2O2 and a molecular weight of 436.43 g/mol. Its IUPAC name is 5-cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]benzoic acid.

Molecular Properties

Compound Name5-cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]benzoic acid
PubChem CID90153164
Molecular FormulaC25H19F3N2O2
Molecular Weight436.43 g/mol
Exact Mass436.14
IUPAC Name5-cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]benzoic acid
SMILESO=C(O)c1cc(C2CC2)ccc1Nc1ccc2c(ccn2-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C25H19F3N2O2/c26-25(27,28)18-4-7-20(8-5-18)30-12-11-17-13-19(6-10-23(17)30)29-22-9-3-16(15-1-2-15)14-21(22)24(31)32/h3-15,29H,1-2H2,(H,31,32)
InChIKeyZYXJJMZAJZXIIL-UHFFFAOYSA-N
XLogP6.97
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.43
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]benzoic acid?
The IUPAC name of 5-cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]benzoic acid (CID 90153164) is 5-cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]benzoic acid.
What is the SMILES notation for 5-cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]benzoic acid?
The canonical SMILES for 5-cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]benzoic acid is O=C(O)c1cc(C2CC2)ccc1Nc1ccc2c(ccn2-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 5-cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]benzoic acid?
The InChIKey is ZYXJJMZAJZXIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O2/c26-25(27,28)18-4-7-20(8-5-18)30-12-11-17-13-19(6-10-23(17)30)29-22-9-3-16(15-1-2-15)14-21(22)24(31)32/h3-15,29H,1-2H2,(H,31,32).
What are the key properties of 5-cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]benzoic acid?
5-cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]benzoic acid has a molecular weight of 436.43 g/mol, XLogP of 6.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]benzoic acid is sourced from PubChem (CID 90153164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).