1-benzyl-6-fluoro-4-phenylmethoxyindole-2-carboxylic acid

C46H36F2N2O6 — CID 69094375

IUPAC1-benzyl-6-fluoro-4-phenylmethoxyindole-2-carboxylic acid
SMILESO=C(O)c1cc2c(OCc3ccccc3)cc(F)cc2n1Cc1ccccc1.O=C(O)c1cc2c(OCc3ccccc3)cc(F)cc2n1Cc1ccccc1
InChIInChI=1S/2C23H18FNO3/c2*24-18-11-20-19(22(12-18)28-15-17-9-5-2-6-10-17)13-21(23(26)27)25(20)14-16-7-3-1-4-8-16/h2*1-13H,14-15H2,(H,26,27)
InChIKeyULEVJHYPUHHMAK-UHFFFAOYSA-N
MW750.80 g/mol
LogP10.21
Rot. Bonds12

About 1-benzyl-6-fluoro-4-phenylmethoxyindole-2-carboxylic acid

1-benzyl-6-fluoro-4-phenylmethoxyindole-2-carboxylic acid (PubChem CID 69094375) has the molecular formula C46H36F2N2O6 and a molecular weight of 750.80 g/mol. Its IUPAC name is 1-benzyl-6-fluoro-4-phenylmethoxyindole-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-6-fluoro-4-phenylmethoxyindole-2-carboxylic acid
PubChem CID69094375
Molecular FormulaC46H36F2N2O6
Molecular Weight750.80 g/mol
Exact Mass750.25
IUPAC Name1-benzyl-6-fluoro-4-phenylmethoxyindole-2-carboxylic acid
SMILESO=C(O)c1cc2c(OCc3ccccc3)cc(F)cc2n1Cc1ccccc1.O=C(O)c1cc2c(OCc3ccccc3)cc(F)cc2n1Cc1ccccc1
InChIInChI=1S/2C23H18FNO3/c2*24-18-11-20-19(22(12-18)28-15-17-9-5-2-6-10-17)13-21(23(26)27)25(20)14-16-7-3-1-4-8-16/h2*1-13H,14-15H2,(H,26,27)
InChIKeyULEVJHYPUHHMAK-UHFFFAOYSA-N
XLogP10.21
TPSA102.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.80
LogP ≤ 510.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-fluoro-4-phenylmethoxyindole-2-carboxylic acid?
The IUPAC name of 1-benzyl-6-fluoro-4-phenylmethoxyindole-2-carboxylic acid (CID 69094375) is 1-benzyl-6-fluoro-4-phenylmethoxyindole-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-6-fluoro-4-phenylmethoxyindole-2-carboxylic acid?
The canonical SMILES for 1-benzyl-6-fluoro-4-phenylmethoxyindole-2-carboxylic acid is O=C(O)c1cc2c(OCc3ccccc3)cc(F)cc2n1Cc1ccccc1.O=C(O)c1cc2c(OCc3ccccc3)cc(F)cc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-6-fluoro-4-phenylmethoxyindole-2-carboxylic acid?
The InChIKey is ULEVJHYPUHHMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H18FNO3/c2*24-18-11-20-19(22(12-18)28-15-17-9-5-2-6-10-17)13-21(23(26)27)25(20)14-16-7-3-1-4-8-16/h2*1-13H,14-15H2,(H,26,27).
What are the key properties of 1-benzyl-6-fluoro-4-phenylmethoxyindole-2-carboxylic acid?
1-benzyl-6-fluoro-4-phenylmethoxyindole-2-carboxylic acid has a molecular weight of 750.80 g/mol, XLogP of 10.21, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-fluoro-4-phenylmethoxyindole-2-carboxylic acid is sourced from PubChem (CID 69094375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).