1-benzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-5-carboxylic acid

C42H36F6N2O10 — CID 160799584

IUPAC1-benzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-5-carboxylic acid
SMILESCCOC(=O)C(O)(c1cn(Cc2ccccc2)c2ccc(C(=O)O)cc12)C(F)(F)F.CCOC(=O)C(O)(c1cn(Cc2ccccc2)c2ccc(C(=O)O)cc12)C(F)(F)F
InChIInChI=1S/2C21H18F3NO5/c2*1-2-30-19(28)20(29,21(22,23)24)16-12-25(11-13-6-4-3-5-7-13)17-9-8-14(18(26)27)10-15(16)17/h2*3-10,12,29H,2,11H2,1H3,(H,26,27)
InChIKeySCWXKEJAPHAHJI-UHFFFAOYSA-N
MW842.74 g/mol
LogP7.40
Rot. Bonds12

About 1-benzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-5-carboxylic acid

1-benzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-5-carboxylic acid (PubChem CID 160799584) has the molecular formula C42H36F6N2O10 and a molecular weight of 842.74 g/mol. Its IUPAC name is 1-benzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-5-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-5-carboxylic acid
PubChem CID160799584
Molecular FormulaC42H36F6N2O10
Molecular Weight842.74 g/mol
Exact Mass842.23
IUPAC Name1-benzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-5-carboxylic acid
SMILESCCOC(=O)C(O)(c1cn(Cc2ccccc2)c2ccc(C(=O)O)cc12)C(F)(F)F.CCOC(=O)C(O)(c1cn(Cc2ccccc2)c2ccc(C(=O)O)cc12)C(F)(F)F
InChIInChI=1S/2C21H18F3NO5/c2*1-2-30-19(28)20(29,21(22,23)24)16-12-25(11-13-6-4-3-5-7-13)17-9-8-14(18(26)27)10-15(16)17/h2*3-10,12,29H,2,11H2,1H3,(H,26,27)
InChIKeySCWXKEJAPHAHJI-UHFFFAOYSA-N
XLogP7.40
TPSA177.52 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.74
LogP ≤ 57.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-5-carboxylic acid?
The IUPAC name of 1-benzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-5-carboxylic acid (CID 160799584) is 1-benzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-5-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-5-carboxylic acid?
The canonical SMILES for 1-benzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-5-carboxylic acid is CCOC(=O)C(O)(c1cn(Cc2ccccc2)c2ccc(C(=O)O)cc12)C(F)(F)F.CCOC(=O)C(O)(c1cn(Cc2ccccc2)c2ccc(C(=O)O)cc12)C(F)(F)F.
What is the InChIKey of 1-benzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-5-carboxylic acid?
The InChIKey is SCWXKEJAPHAHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H18F3NO5/c2*1-2-30-19(28)20(29,21(22,23)24)16-12-25(11-13-6-4-3-5-7-13)17-9-8-14(18(26)27)10-15(16)17/h2*3-10,12,29H,2,11H2,1H3,(H,26,27).
What are the key properties of 1-benzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-5-carboxylic acid?
1-benzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-5-carboxylic acid has a molecular weight of 842.74 g/mol, XLogP of 7.40, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-5-carboxylic acid is sourced from PubChem (CID 160799584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).