5-phenylmethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid

C24H18F3NO3 — CID 11597047

IUPAC5-phenylmethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(OCc3ccccc3)ccc2n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H18F3NO3/c25-24(26,27)19-8-6-16(7-9-19)14-28-21-11-10-20(12-18(21)13-22(28)23(29)30)31-15-17-4-2-1-3-5-17/h1-13H,14-15H2,(H,29,30)
InChIKeyDSPNEGMESCHMEC-UHFFFAOYSA-N
MW425.41 g/mol
LogP5.99
Rot. Bonds6

About 5-phenylmethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid

5-phenylmethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid (PubChem CID 11597047) has the molecular formula C24H18F3NO3 and a molecular weight of 425.41 g/mol. Its IUPAC name is 5-phenylmethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name5-phenylmethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
PubChem CID11597047
Molecular FormulaC24H18F3NO3
Molecular Weight425.41 g/mol
Exact Mass425.12
IUPAC Name5-phenylmethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(OCc3ccccc3)ccc2n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H18F3NO3/c25-24(26,27)19-8-6-16(7-9-19)14-28-21-11-10-20(12-18(21)13-22(28)23(29)30)31-15-17-4-2-1-3-5-17/h1-13H,14-15H2,(H,29,30)
InChIKeyDSPNEGMESCHMEC-UHFFFAOYSA-N
XLogP5.99
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.41
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-phenylmethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
The IUPAC name of 5-phenylmethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid (CID 11597047) is 5-phenylmethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 5-phenylmethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
The canonical SMILES for 5-phenylmethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid is O=C(O)c1cc2cc(OCc3ccccc3)ccc2n1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-phenylmethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
The InChIKey is DSPNEGMESCHMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO3/c25-24(26,27)19-8-6-16(7-9-19)14-28-21-11-10-20(12-18(21)13-22(28)23(29)30)31-15-17-4-2-1-3-5-17/h1-13H,14-15H2,(H,29,30).
What are the key properties of 5-phenylmethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
5-phenylmethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid has a molecular weight of 425.41 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylmethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 11597047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).