3-[methyl-[2-[5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid

C26H31F3N2O4 — CID 42613045

IUPAC3-[methyl-[2-[5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid
SMILESCC(C)Cc1ccc(COc2ccc3c(c2)CCN3C(=O)CN(C)CCC(=O)O)cc1C(F)(F)F
InChIInChI=1S/C26H31F3N2O4/c1-17(2)12-19-5-4-18(13-22(19)26(27,28)29)16-35-21-6-7-23-20(14-21)8-11-31(23)24(32)15-30(3)10-9-25(33)34/h4-7,13-14,17H,8-12,15-16H2,1-3H3,(H,33,34)
InChIKeyWPHRBIOKVCITSI-UHFFFAOYSA-N
MW492.54 g/mol
LogP4.78
Rot. Bonds10

About 3-[methyl-[2-[5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid

3-[methyl-[2-[5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid (PubChem CID 42613045) has the molecular formula C26H31F3N2O4 and a molecular weight of 492.54 g/mol. Its IUPAC name is 3-[methyl-[2-[5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[2-[5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid
PubChem CID42613045
Molecular FormulaC26H31F3N2O4
Molecular Weight492.54 g/mol
Exact Mass492.22
IUPAC Name3-[methyl-[2-[5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid
SMILESCC(C)Cc1ccc(COc2ccc3c(c2)CCN3C(=O)CN(C)CCC(=O)O)cc1C(F)(F)F
InChIInChI=1S/C26H31F3N2O4/c1-17(2)12-19-5-4-18(13-22(19)26(27,28)29)16-35-21-6-7-23-20(14-21)8-11-31(23)24(32)15-30(3)10-9-25(33)34/h4-7,13-14,17H,8-12,15-16H2,1-3H3,(H,33,34)
InChIKeyWPHRBIOKVCITSI-UHFFFAOYSA-N
XLogP4.78
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-[5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[2-[5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid (CID 42613045) is 3-[methyl-[2-[5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[2-[5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[2-[5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid is CC(C)Cc1ccc(COc2ccc3c(c2)CCN3C(=O)CN(C)CCC(=O)O)cc1C(F)(F)F.
What is the InChIKey of 3-[methyl-[2-[5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid?
The InChIKey is WPHRBIOKVCITSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N2O4/c1-17(2)12-19-5-4-18(13-22(19)26(27,28)29)16-35-21-6-7-23-20(14-21)8-11-31(23)24(32)15-30(3)10-9-25(33)34/h4-7,13-14,17H,8-12,15-16H2,1-3H3,(H,33,34).
What are the key properties of 3-[methyl-[2-[5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid?
3-[methyl-[2-[5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid has a molecular weight of 492.54 g/mol, XLogP of 4.78, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-[5-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 42613045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).