4-[4-[2-methyl-4-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-dihydroindol-2-yl]phenoxy]butanoic acid

C27H27F3N2O3 — CID 57177292

IUPAC4-[4-[2-methyl-4-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-dihydroindol-2-yl]phenoxy]butanoic acid
SMILESCC1(c2ccc(OCCCC(=O)O)cc2)Cc2c(NCc3ccccc3C(F)(F)F)cccc2N1
InChIInChI=1S/C27H27F3N2O3/c1-26(19-11-13-20(14-12-19)35-15-5-10-25(33)34)16-21-23(8-4-9-24(21)32-26)31-17-18-6-2-3-7-22(18)27(28,29)30/h2-4,6-9,11-14,31-32H,5,10,15-17H2,1H3,(H,33,34)
InChIKeyKOYAWPQWISAQDO-UHFFFAOYSA-N
MW484.52 g/mol
LogP6.44
Rot. Bonds9

About 4-[4-[2-methyl-4-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-dihydroindol-2-yl]phenoxy]butanoic acid

4-[4-[2-methyl-4-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-dihydroindol-2-yl]phenoxy]butanoic acid (PubChem CID 57177292) has the molecular formula C27H27F3N2O3 and a molecular weight of 484.52 g/mol. Its IUPAC name is 4-[4-[2-methyl-4-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-dihydroindol-2-yl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[2-methyl-4-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-dihydroindol-2-yl]phenoxy]butanoic acid
PubChem CID57177292
Molecular FormulaC27H27F3N2O3
Molecular Weight484.52 g/mol
Exact Mass484.20
IUPAC Name4-[4-[2-methyl-4-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-dihydroindol-2-yl]phenoxy]butanoic acid
SMILESCC1(c2ccc(OCCCC(=O)O)cc2)Cc2c(NCc3ccccc3C(F)(F)F)cccc2N1
InChIInChI=1S/C27H27F3N2O3/c1-26(19-11-13-20(14-12-19)35-15-5-10-25(33)34)16-21-23(8-4-9-24(21)32-26)31-17-18-6-2-3-7-22(18)27(28,29)30/h2-4,6-9,11-14,31-32H,5,10,15-17H2,1H3,(H,33,34)
InChIKeyKOYAWPQWISAQDO-UHFFFAOYSA-N
XLogP6.44
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.52
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_C(1)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-methyl-4-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-dihydroindol-2-yl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[2-methyl-4-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-dihydroindol-2-yl]phenoxy]butanoic acid (CID 57177292) is 4-[4-[2-methyl-4-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-dihydroindol-2-yl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[2-methyl-4-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-dihydroindol-2-yl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[2-methyl-4-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-dihydroindol-2-yl]phenoxy]butanoic acid is CC1(c2ccc(OCCCC(=O)O)cc2)Cc2c(NCc3ccccc3C(F)(F)F)cccc2N1.
What is the InChIKey of 4-[4-[2-methyl-4-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-dihydroindol-2-yl]phenoxy]butanoic acid?
The InChIKey is KOYAWPQWISAQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O3/c1-26(19-11-13-20(14-12-19)35-15-5-10-25(33)34)16-21-23(8-4-9-24(21)32-26)31-17-18-6-2-3-7-22(18)27(28,29)30/h2-4,6-9,11-14,31-32H,5,10,15-17H2,1H3,(H,33,34).
What are the key properties of 4-[4-[2-methyl-4-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-dihydroindol-2-yl]phenoxy]butanoic acid?
4-[4-[2-methyl-4-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-dihydroindol-2-yl]phenoxy]butanoic acid has a molecular weight of 484.52 g/mol, XLogP of 6.44, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-methyl-4-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-dihydroindol-2-yl]phenoxy]butanoic acid is sourced from PubChem (CID 57177292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).