2-amino-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;hydrochloride

C26H30ClF3N2O4 — CID 68834394

IUPAC2-amino-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;hydrochloride
SMILESCl.NC(CC(=O)N1CCc2cc(OCc3ccc(C4CCCCC4)cc3C(F)(F)F)ccc21)C(=O)O
InChIInChI=1S/C26H29F3N2O4.ClH/c27-26(28,29)21-13-17(16-4-2-1-3-5-16)6-7-19(21)15-35-20-8-9-23-18(12-20)10-11-31(23)24(32)14-22(30)25(33)34;/h6-9,12-13,16,22H,1-5,10-11,14-15,30H2,(H,33,34);1H
InChIKeyLZHDWSYPSCUDNY-UHFFFAOYSA-N
MW526.98 g/mol
LogP5.45
Rot. Bonds7

About 2-amino-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;hydrochloride

2-amino-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;hydrochloride (PubChem CID 68834394) has the molecular formula C26H30ClF3N2O4 and a molecular weight of 526.98 g/mol. Its IUPAC name is 2-amino-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;hydrochloride
PubChem CID68834394
Molecular FormulaC26H30ClF3N2O4
Molecular Weight526.98 g/mol
Exact Mass526.18
IUPAC Name2-amino-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;hydrochloride
SMILESCl.NC(CC(=O)N1CCc2cc(OCc3ccc(C4CCCCC4)cc3C(F)(F)F)ccc21)C(=O)O
InChIInChI=1S/C26H29F3N2O4.ClH/c27-26(28,29)21-13-17(16-4-2-1-3-5-16)6-7-19(21)15-35-20-8-9-23-18(12-20)10-11-31(23)24(32)14-22(30)25(33)34;/h6-9,12-13,16,22H,1-5,10-11,14-15,30H2,(H,33,34);1H
InChIKeyLZHDWSYPSCUDNY-UHFFFAOYSA-N
XLogP5.45
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.98
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;hydrochloride?
The IUPAC name of 2-amino-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;hydrochloride (CID 68834394) is 2-amino-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;hydrochloride.
What is the SMILES notation for 2-amino-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;hydrochloride?
The canonical SMILES for 2-amino-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;hydrochloride is Cl.NC(CC(=O)N1CCc2cc(OCc3ccc(C4CCCCC4)cc3C(F)(F)F)ccc21)C(=O)O.
What is the InChIKey of 2-amino-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;hydrochloride?
The InChIKey is LZHDWSYPSCUDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O4.ClH/c27-26(28,29)21-13-17(16-4-2-1-3-5-16)6-7-19(21)15-35-20-8-9-23-18(12-20)10-11-31(23)24(32)14-22(30)25(33)34;/h6-9,12-13,16,22H,1-5,10-11,14-15,30H2,(H,33,34);1H.
What are the key properties of 2-amino-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;hydrochloride?
2-amino-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;hydrochloride has a molecular weight of 526.98 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;hydrochloride is sourced from PubChem (CID 68834394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).