6-fluoro-1-[phenyl(trifluoromethoxy)methyl]indole-2-carboxylic acid

C17H11F4NO3 — CID 139893591

IUPAC6-fluoro-1-[phenyl(trifluoromethoxy)methyl]indole-2-carboxylic acid
SMILESO=C(O)c1cc2ccc(F)cc2n1C(OC(F)(F)F)c1ccccc1
InChIInChI=1S/C17H11F4NO3/c18-12-7-6-11-8-14(16(23)24)22(13(11)9-12)15(25-17(19,20)21)10-4-2-1-3-5-10/h1-9,15H,(H,23,24)
InChIKeyHVMWRHMGZXMQJP-UHFFFAOYSA-N
MW353.27 g/mol
LogP4.56
Rot. Bonds4

About 6-fluoro-1-[phenyl(trifluoromethoxy)methyl]indole-2-carboxylic acid

6-fluoro-1-[phenyl(trifluoromethoxy)methyl]indole-2-carboxylic acid (PubChem CID 139893591) has the molecular formula C17H11F4NO3 and a molecular weight of 353.27 g/mol. Its IUPAC name is 6-fluoro-1-[phenyl(trifluoromethoxy)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-1-[phenyl(trifluoromethoxy)methyl]indole-2-carboxylic acid
PubChem CID139893591
Molecular FormulaC17H11F4NO3
Molecular Weight353.27 g/mol
Exact Mass353.07
IUPAC Name6-fluoro-1-[phenyl(trifluoromethoxy)methyl]indole-2-carboxylic acid
SMILESO=C(O)c1cc2ccc(F)cc2n1C(OC(F)(F)F)c1ccccc1
InChIInChI=1S/C17H11F4NO3/c18-12-7-6-11-8-14(16(23)24)22(13(11)9-12)15(25-17(19,20)21)10-4-2-1-3-5-10/h1-9,15H,(H,23,24)
InChIKeyHVMWRHMGZXMQJP-UHFFFAOYSA-N
XLogP4.56
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.27
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-[phenyl(trifluoromethoxy)methyl]indole-2-carboxylic acid?
The IUPAC name of 6-fluoro-1-[phenyl(trifluoromethoxy)methyl]indole-2-carboxylic acid (CID 139893591) is 6-fluoro-1-[phenyl(trifluoromethoxy)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 6-fluoro-1-[phenyl(trifluoromethoxy)methyl]indole-2-carboxylic acid?
The canonical SMILES for 6-fluoro-1-[phenyl(trifluoromethoxy)methyl]indole-2-carboxylic acid is O=C(O)c1cc2ccc(F)cc2n1C(OC(F)(F)F)c1ccccc1.
What is the InChIKey of 6-fluoro-1-[phenyl(trifluoromethoxy)methyl]indole-2-carboxylic acid?
The InChIKey is HVMWRHMGZXMQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4NO3/c18-12-7-6-11-8-14(16(23)24)22(13(11)9-12)15(25-17(19,20)21)10-4-2-1-3-5-10/h1-9,15H,(H,23,24).
What are the key properties of 6-fluoro-1-[phenyl(trifluoromethoxy)methyl]indole-2-carboxylic acid?
6-fluoro-1-[phenyl(trifluoromethoxy)methyl]indole-2-carboxylic acid has a molecular weight of 353.27 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-[phenyl(trifluoromethoxy)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 139893591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).