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

C46H37F2N3O5 — CID 68975613

IUPAC1-benzyl-6-fluoro-4-phenylmethoxyindole-2-carboxamide;1-benzyl-6-fluoro-4-phenylmethoxyindole-2-carboxylic acid
SMILESNC(=O)c1cc2c(OCc3ccccc3)cc(F)cc2n1Cc1ccccc1.O=C(O)c1cc2c(OCc3ccccc3)cc(F)cc2n1Cc1ccccc1
InChIInChI=1S/C23H19FN2O2.C23H18FNO3/c24-18-11-20-19(22(12-18)28-15-17-9-5-2-6-10-17)13-21(23(25)27)26(20)14-16-7-3-1-4-8-16;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/h1-13H,14-15H2,(H2,25,27);1-13H,14-15H2,(H,26,27)
InChIKeyPRXBWCKJXKOIRI-UHFFFAOYSA-N
MW749.81 g/mol
LogP9.61
Rot. Bonds12

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

1-benzyl-6-fluoro-4-phenylmethoxyindole-2-carboxamide;1-benzyl-6-fluoro-4-phenylmethoxyindole-2-carboxylic acid (PubChem CID 68975613) has the molecular formula C46H37F2N3O5 and a molecular weight of 749.81 g/mol. Its IUPAC name is 1-benzyl-6-fluoro-4-phenylmethoxyindole-2-carboxamide;1-benzyl-6-fluoro-4-phenylmethoxyindole-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-6-fluoro-4-phenylmethoxyindole-2-carboxamide;1-benzyl-6-fluoro-4-phenylmethoxyindole-2-carboxylic acid
PubChem CID68975613
Molecular FormulaC46H37F2N3O5
Molecular Weight749.81 g/mol
Exact Mass749.27
IUPAC Name1-benzyl-6-fluoro-4-phenylmethoxyindole-2-carboxamide;1-benzyl-6-fluoro-4-phenylmethoxyindole-2-carboxylic acid
SMILESNC(=O)c1cc2c(OCc3ccccc3)cc(F)cc2n1Cc1ccccc1.O=C(O)c1cc2c(OCc3ccccc3)cc(F)cc2n1Cc1ccccc1
InChIInChI=1S/C23H19FN2O2.C23H18FNO3/c24-18-11-20-19(22(12-18)28-15-17-9-5-2-6-10-17)13-21(23(25)27)26(20)14-16-7-3-1-4-8-16;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/h1-13H,14-15H2,(H2,25,27);1-13H,14-15H2,(H,26,27)
InChIKeyPRXBWCKJXKOIRI-UHFFFAOYSA-N
XLogP9.61
TPSA108.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.81
LogP ≤ 59.61
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-carboxamide;1-benzyl-6-fluoro-4-phenylmethoxyindole-2-carboxylic acid?
The IUPAC name of 1-benzyl-6-fluoro-4-phenylmethoxyindole-2-carboxamide;1-benzyl-6-fluoro-4-phenylmethoxyindole-2-carboxylic acid (CID 68975613) is 1-benzyl-6-fluoro-4-phenylmethoxyindole-2-carboxamide;1-benzyl-6-fluoro-4-phenylmethoxyindole-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-6-fluoro-4-phenylmethoxyindole-2-carboxamide;1-benzyl-6-fluoro-4-phenylmethoxyindole-2-carboxylic acid?
The canonical SMILES for 1-benzyl-6-fluoro-4-phenylmethoxyindole-2-carboxamide;1-benzyl-6-fluoro-4-phenylmethoxyindole-2-carboxylic acid is NC(=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-carboxamide;1-benzyl-6-fluoro-4-phenylmethoxyindole-2-carboxylic acid?
The InChIKey is PRXBWCKJXKOIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O2.C23H18FNO3/c24-18-11-20-19(22(12-18)28-15-17-9-5-2-6-10-17)13-21(23(25)27)26(20)14-16-7-3-1-4-8-16;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/h1-13H,14-15H2,(H2,25,27);1-13H,14-15H2,(H,26,27).
What are the key properties of 1-benzyl-6-fluoro-4-phenylmethoxyindole-2-carboxamide;1-benzyl-6-fluoro-4-phenylmethoxyindole-2-carboxylic acid?
1-benzyl-6-fluoro-4-phenylmethoxyindole-2-carboxamide;1-benzyl-6-fluoro-4-phenylmethoxyindole-2-carboxylic acid has a molecular weight of 749.81 g/mol, XLogP of 9.61, 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-carboxamide;1-benzyl-6-fluoro-4-phenylmethoxyindole-2-carboxylic acid is sourced from PubChem (CID 68975613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).