5-[2-[6-[4-[[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]-2-pyridinyl]ethyl]pyridine-3-carboxylic acid

C29H24F3N3O2 — CID 71120786

IUPAC5-[2-[6-[4-[[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]-2-pyridinyl]ethyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(CCc2cccc(-c3ccc(CN4CCc5ccc(C(F)(F)F)cc54)cc3)n2)c1
InChIInChI=1S/C29H24F3N3O2/c30-29(31,32)24-10-9-22-12-13-35(27(22)15-24)18-19-4-7-21(8-5-19)26-3-1-2-25(34-26)11-6-20-14-23(28(36)37)17-33-16-20/h1-5,7-10,14-17H,6,11-13,18H2,(H,36,37)
InChIKeyQZVHCRZJJBMXCL-UHFFFAOYSA-N
MW503.52 g/mol
LogP6.21
Rot. Bonds7

About 5-[2-[6-[4-[[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]-2-pyridinyl]ethyl]pyridine-3-carboxylic acid

5-[2-[6-[4-[[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]-2-pyridinyl]ethyl]pyridine-3-carboxylic acid (PubChem CID 71120786) has the molecular formula C29H24F3N3O2 and a molecular weight of 503.52 g/mol. Its IUPAC name is 5-[2-[6-[4-[[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]-2-pyridinyl]ethyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-[6-[4-[[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]-2-pyridinyl]ethyl]pyridine-3-carboxylic acid
PubChem CID71120786
Molecular FormulaC29H24F3N3O2
Molecular Weight503.52 g/mol
Exact Mass503.18
IUPAC Name5-[2-[6-[4-[[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]-2-pyridinyl]ethyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(CCc2cccc(-c3ccc(CN4CCc5ccc(C(F)(F)F)cc54)cc3)n2)c1
InChIInChI=1S/C29H24F3N3O2/c30-29(31,32)24-10-9-22-12-13-35(27(22)15-24)18-19-4-7-21(8-5-19)26-3-1-2-25(34-26)11-6-20-14-23(28(36)37)17-33-16-20/h1-5,7-10,14-17H,6,11-13,18H2,(H,36,37)
InChIKeyQZVHCRZJJBMXCL-UHFFFAOYSA-N
XLogP6.21
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.52
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[6-[4-[[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]-2-pyridinyl]ethyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-[6-[4-[[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]-2-pyridinyl]ethyl]pyridine-3-carboxylic acid (CID 71120786) is 5-[2-[6-[4-[[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]-2-pyridinyl]ethyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-[6-[4-[[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]-2-pyridinyl]ethyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-[6-[4-[[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]-2-pyridinyl]ethyl]pyridine-3-carboxylic acid is O=C(O)c1cncc(CCc2cccc(-c3ccc(CN4CCc5ccc(C(F)(F)F)cc54)cc3)n2)c1.
What is the InChIKey of 5-[2-[6-[4-[[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]-2-pyridinyl]ethyl]pyridine-3-carboxylic acid?
The InChIKey is QZVHCRZJJBMXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N3O2/c30-29(31,32)24-10-9-22-12-13-35(27(22)15-24)18-19-4-7-21(8-5-19)26-3-1-2-25(34-26)11-6-20-14-23(28(36)37)17-33-16-20/h1-5,7-10,14-17H,6,11-13,18H2,(H,36,37).
What are the key properties of 5-[2-[6-[4-[[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]-2-pyridinyl]ethyl]pyridine-3-carboxylic acid?
5-[2-[6-[4-[[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]-2-pyridinyl]ethyl]pyridine-3-carboxylic acid has a molecular weight of 503.52 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[6-[4-[[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]-2-pyridinyl]ethyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 71120786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).