benzyl 1-benzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-6-carboxylate;1,2-dibenzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-6-carboxylic acid

C56H48F6N2O10 — CID 157264448

IUPACbenzyl 1-benzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-6-carboxylate;1,2-dibenzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-6-carboxylic acid
SMILESCCOC(=O)C(O)(c1c(Cc2ccccc2)n(Cc2ccccc2)c2cc(C(=O)O)ccc12)C(F)(F)F.CCOC(=O)C(O)(c1cn(Cc2ccccc2)c2cc(C(=O)OCc3ccccc3)ccc12)C(F)(F)F
InChIInChI=1S/2C28H24F3NO5/c1-2-36-26(34)27(35,28(29,30)31)23-17-32(16-19-9-5-3-6-10-19)24-15-21(13-14-22(23)24)25(33)37-18-20-11-7-4-8-12-20;1-2-37-26(35)27(36,28(29,30)31)24-21-14-13-20(25(33)34)16-22(21)32(17-19-11-7-4-8-12-19)23(24)15-18-9-5-3-6-10-18/h3-15,17,35H,2,16,18H2,1H3;3-14,16,36H,2,15,17H2,1H3,(H,33,34)
InChIKeyAXVKOFUYXINEAZ-UHFFFAOYSA-N
MW1022.99 g/mol
LogP10.65
Rot. Bonds16

About benzyl 1-benzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-6-carboxylate;1,2-dibenzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-6-carboxylic acid

benzyl 1-benzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-6-carboxylate;1,2-dibenzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-6-carboxylic acid (PubChem CID 157264448) has the molecular formula C56H48F6N2O10 and a molecular weight of 1022.99 g/mol. Its IUPAC name is benzyl 1-benzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-6-carboxylate;1,2-dibenzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-6-carboxylic acid.

Molecular Properties

Compound Namebenzyl 1-benzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-6-carboxylate;1,2-dibenzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-6-carboxylic acid
PubChem CID157264448
Molecular FormulaC56H48F6N2O10
Molecular Weight1022.99 g/mol
Exact Mass1022.32
IUPAC Namebenzyl 1-benzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-6-carboxylate;1,2-dibenzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-6-carboxylic acid
SMILESCCOC(=O)C(O)(c1c(Cc2ccccc2)n(Cc2ccccc2)c2cc(C(=O)O)ccc12)C(F)(F)F.CCOC(=O)C(O)(c1cn(Cc2ccccc2)c2cc(C(=O)OCc3ccccc3)ccc12)C(F)(F)F
InChIInChI=1S/2C28H24F3NO5/c1-2-36-26(34)27(35,28(29,30)31)23-17-32(16-19-9-5-3-6-10-19)24-15-21(13-14-22(23)24)25(33)37-18-20-11-7-4-8-12-20;1-2-37-26(35)27(36,28(29,30)31)24-21-14-13-20(25(33)34)16-22(21)32(17-19-11-7-4-8-12-19)23(24)15-18-9-5-3-6-10-18/h3-15,17,35H,2,16,18H2,1H3;3-14,16,36H,2,15,17H2,1H3,(H,33,34)
InChIKeyAXVKOFUYXINEAZ-UHFFFAOYSA-N
XLogP10.65
TPSA166.52 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001022.99
LogP ≤ 510.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl 1-benzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-6-carboxylate;1,2-dibenzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-benzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-6-carboxylate;1,2-dibenzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-6-carboxylic acid?
The IUPAC name of benzyl 1-benzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-6-carboxylate;1,2-dibenzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-6-carboxylic acid (CID 157264448) is benzyl 1-benzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-6-carboxylate;1,2-dibenzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-6-carboxylic acid.
What is the SMILES notation for benzyl 1-benzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-6-carboxylate;1,2-dibenzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-6-carboxylic acid?
The canonical SMILES for benzyl 1-benzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-6-carboxylate;1,2-dibenzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-6-carboxylic acid is CCOC(=O)C(O)(c1c(Cc2ccccc2)n(Cc2ccccc2)c2cc(C(=O)O)ccc12)C(F)(F)F.CCOC(=O)C(O)(c1cn(Cc2ccccc2)c2cc(C(=O)OCc3ccccc3)ccc12)C(F)(F)F.
What is the InChIKey of benzyl 1-benzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-6-carboxylate;1,2-dibenzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-6-carboxylic acid?
The InChIKey is AXVKOFUYXINEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H24F3NO5/c1-2-36-26(34)27(35,28(29,30)31)23-17-32(16-19-9-5-3-6-10-19)24-15-21(13-14-22(23)24)25(33)37-18-20-11-7-4-8-12-20;1-2-37-26(35)27(36,28(29,30)31)24-21-14-13-20(25(33)34)16-22(21)32(17-19-11-7-4-8-12-19)23(24)15-18-9-5-3-6-10-18/h3-15,17,35H,2,16,18H2,1H3;3-14,16,36H,2,15,17H2,1H3,(H,33,34).
What are the key properties of benzyl 1-benzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-6-carboxylate;1,2-dibenzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-6-carboxylic acid?
benzyl 1-benzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-6-carboxylate;1,2-dibenzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-6-carboxylic acid has a molecular weight of 1022.99 g/mol, XLogP of 10.65, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-benzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-6-carboxylate;1,2-dibenzyl-3-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)indole-6-carboxylic acid is sourced from PubChem (CID 157264448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).