(3R)-3-(methylamino)-4-[7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid

C26H25F3N2O4S — CID 58020925

IUPAC(3R)-3-(methylamino)-4-[7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
SMILESCN[C@H](CC(=O)O)C(=O)N1CCc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)cc(C)c21
InChIInChI=1S/C26H25F3N2O4S/c1-15-10-18(11-17-8-9-31(23(15)17)25(34)21(30-2)13-22(32)33)35-14-19-12-20(16-6-4-3-5-7-16)24(36-19)26(27,28)29/h3-7,10-12,21,30H,8-9,13-14H2,1-2H3,(H,32,33)/t21-/m1/s1
InChIKeyPSFBPWQWSVUOKU-OAQYLSRUSA-N
MW518.56 g/mol
LogP5.27
Rot. Bonds8

About (3R)-3-(methylamino)-4-[7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid

(3R)-3-(methylamino)-4-[7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid (PubChem CID 58020925) has the molecular formula C26H25F3N2O4S and a molecular weight of 518.56 g/mol. Its IUPAC name is (3R)-3-(methylamino)-4-[7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-(methylamino)-4-[7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
PubChem CID58020925
Molecular FormulaC26H25F3N2O4S
Molecular Weight518.56 g/mol
Exact Mass518.15
IUPAC Name(3R)-3-(methylamino)-4-[7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
SMILESCN[C@H](CC(=O)O)C(=O)N1CCc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)cc(C)c21
InChIInChI=1S/C26H25F3N2O4S/c1-15-10-18(11-17-8-9-31(23(15)17)25(34)21(30-2)13-22(32)33)35-14-19-12-20(16-6-4-3-5-7-16)24(36-19)26(27,28)29/h3-7,10-12,21,30H,8-9,13-14H2,1-2H3,(H,32,33)/t21-/m1/s1
InChIKeyPSFBPWQWSVUOKU-OAQYLSRUSA-N
XLogP5.27
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.56
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(methylamino)-4-[7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The IUPAC name of (3R)-3-(methylamino)-4-[7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid (CID 58020925) is (3R)-3-(methylamino)-4-[7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-(methylamino)-4-[7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-(methylamino)-4-[7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid is CN[C@H](CC(=O)O)C(=O)N1CCc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)cc(C)c21.
What is the InChIKey of (3R)-3-(methylamino)-4-[7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The InChIKey is PSFBPWQWSVUOKU-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H25F3N2O4S/c1-15-10-18(11-17-8-9-31(23(15)17)25(34)21(30-2)13-22(32)33)35-14-19-12-20(16-6-4-3-5-7-16)24(36-19)26(27,28)29/h3-7,10-12,21,30H,8-9,13-14H2,1-2H3,(H,32,33)/t21-/m1/s1.
What are the key properties of (3R)-3-(methylamino)-4-[7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
(3R)-3-(methylamino)-4-[7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid has a molecular weight of 518.56 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(methylamino)-4-[7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 58020925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).