5-cyclopropyl-2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid

C26H21F3N2O3 — CID 160998675

IUPAC5-cyclopropyl-2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(C2CC2)cnc1Cc1ccc2c(ccn2Cc2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C26H21F3N2O3/c27-26(28,29)34-21-3-1-2-17(11-21)15-31-9-8-19-10-16(4-7-24(19)31)12-23-22(25(32)33)13-20(14-30-23)18-5-6-18/h1-4,7-11,13-14,18H,5-6,12,15H2,(H,32,33)
InChIKeySHNSNGUONPUVEM-UHFFFAOYSA-N
MW466.46 g/mol
LogP6.15
Rot. Bonds7

About 5-cyclopropyl-2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid

5-cyclopropyl-2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid (PubChem CID 160998675) has the molecular formula C26H21F3N2O3 and a molecular weight of 466.46 g/mol. Its IUPAC name is 5-cyclopropyl-2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyclopropyl-2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid
PubChem CID160998675
Molecular FormulaC26H21F3N2O3
Molecular Weight466.46 g/mol
Exact Mass466.15
IUPAC Name5-cyclopropyl-2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(C2CC2)cnc1Cc1ccc2c(ccn2Cc2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C26H21F3N2O3/c27-26(28,29)34-21-3-1-2-17(11-21)15-31-9-8-19-10-16(4-7-24(19)31)12-23-22(25(32)33)13-20(14-30-23)18-5-6-18/h1-4,7-11,13-14,18H,5-6,12,15H2,(H,32,33)
InChIKeySHNSNGUONPUVEM-UHFFFAOYSA-N
XLogP6.15
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.46
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-cyclopropyl-2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid (CID 160998675) is 5-cyclopropyl-2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-cyclopropyl-2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-cyclopropyl-2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid is O=C(O)c1cc(C2CC2)cnc1Cc1ccc2c(ccn2Cc2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of 5-cyclopropyl-2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid?
The InChIKey is SHNSNGUONPUVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O3/c27-26(28,29)34-21-3-1-2-17(11-21)15-31-9-8-19-10-16(4-7-24(19)31)12-23-22(25(32)33)13-20(14-30-23)18-5-6-18/h1-4,7-11,13-14,18H,5-6,12,15H2,(H,32,33).
What are the key properties of 5-cyclopropyl-2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid?
5-cyclopropyl-2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid has a molecular weight of 466.46 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 160998675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).