1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyindole-2-carboxylic acid

C25H17F6NO3 — CID 22988302

IUPAC1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyindole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(OCc3ccccc3)ccc2n1Cc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C25H17F6NO3/c26-24(27,28)18-7-6-16(20(12-18)25(29,30)31)13-32-21-9-8-19(10-17(21)11-22(32)23(33)34)35-14-15-4-2-1-3-5-15/h1-12H,13-14H2,(H,33,34)
InChIKeyNFNQMVOXPQKBGZ-UHFFFAOYSA-N
MW493.40 g/mol
LogP7.00
Rot. Bonds6

About 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyindole-2-carboxylic acid

1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyindole-2-carboxylic acid (PubChem CID 22988302) has the molecular formula C25H17F6NO3 and a molecular weight of 493.40 g/mol. Its IUPAC name is 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyindole-2-carboxylic acid
PubChem CID22988302
Molecular FormulaC25H17F6NO3
Molecular Weight493.40 g/mol
Exact Mass493.11
IUPAC Name1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyindole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(OCc3ccccc3)ccc2n1Cc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C25H17F6NO3/c26-24(27,28)18-7-6-16(20(12-18)25(29,30)31)13-32-21-9-8-19(10-17(21)11-22(32)23(33)34)35-14-15-4-2-1-3-5-15/h1-12H,13-14H2,(H,33,34)
InChIKeyNFNQMVOXPQKBGZ-UHFFFAOYSA-N
XLogP7.00
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.40
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyindole-2-carboxylic acid?
The IUPAC name of 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyindole-2-carboxylic acid (CID 22988302) is 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyindole-2-carboxylic acid.
What is the SMILES notation for 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyindole-2-carboxylic acid?
The canonical SMILES for 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyindole-2-carboxylic acid is O=C(O)c1cc2cc(OCc3ccccc3)ccc2n1Cc1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyindole-2-carboxylic acid?
The InChIKey is NFNQMVOXPQKBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F6NO3/c26-24(27,28)18-7-6-16(20(12-18)25(29,30)31)13-32-21-9-8-19(10-17(21)11-22(32)23(33)34)35-14-15-4-2-1-3-5-15/h1-12H,13-14H2,(H,33,34).
What are the key properties of 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyindole-2-carboxylic acid?
1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyindole-2-carboxylic acid has a molecular weight of 493.40 g/mol, XLogP of 7.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxyindole-2-carboxylic acid is sourced from PubChem (CID 22988302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).