1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]indole-2-carboxylic acid

C25H17F6NO3 — CID 21364300

IUPAC1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]indole-2-carboxylic acid
SMILESO=C(O)c1cc2ccccc2n1Cc1ccc(COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H17F6NO3/c26-24(27,28)18-10-19(25(29,30)31)12-20(11-18)35-14-16-7-5-15(6-8-16)13-32-21-4-2-1-3-17(21)9-22(32)23(33)34/h1-12H,13-14H2,(H,33,34)
InChIKeyOGFBPSUSECTQIE-UHFFFAOYSA-N
MW493.40 g/mol
LogP7.00
Rot. Bonds6

About 1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]indole-2-carboxylic acid

1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]indole-2-carboxylic acid (PubChem CID 21364300) has the molecular formula C25H17F6NO3 and a molecular weight of 493.40 g/mol. Its IUPAC name is 1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]indole-2-carboxylic acid
PubChem CID21364300
Molecular FormulaC25H17F6NO3
Molecular Weight493.40 g/mol
Exact Mass493.11
IUPAC Name1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]indole-2-carboxylic acid
SMILESO=C(O)c1cc2ccccc2n1Cc1ccc(COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H17F6NO3/c26-24(27,28)18-10-19(25(29,30)31)12-20(11-18)35-14-16-7-5-15(6-8-16)13-32-21-4-2-1-3-17(21)9-22(32)23(33)34/h1-12H,13-14H2,(H,33,34)
InChIKeyOGFBPSUSECTQIE-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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Related Compounds

5-(phenylmethoxy)-1H-indole-2-carboxylic acid
CID 81146
5-Methoxy-1-methyl-1H-indole-2-carboxylic acid
CID 647460
1-(5-Carboxypentyl)-5-((2,6-Dichlorobenzyl)Oxy)-1 H-Indole-2-Carboxylic Acid
CID 11113761
(3-carbamimidoylphenyl)methyl 5-(benzyloxy)-1-[(3-carbamimidoylphenyl)methyl]-1H-indole-2-carboxylate
CID 11082011
5-(4-Tert-Butylphenyl)-1-[4-(Propan-2-Yloxy)phenyl]-1h-Indole-2-Carboxylic Acid
CID 11510178
3-(3-(Naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CID 25100119
7-(2-Methylphenyl)-1-[2-(Morpholin-4-Yl)ethyl]-3-{3-[(Naphthalen-1-Yl)oxy]propyl}-1h-Indole-2-Carboxylic Acid
CID 25144061
7-(2-methylphenyl)-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1~{H}-indole-2-carboxylic acid
CID 68935925
1-[3-(Naphthalen-1-Yloxy)propyl]-5,6-Dihydro-4h-Pyrrolo[3,2,1-Ij]quinoline-2-Carboxylic Acid
CID 91754241
1h-Indole-3-acetic acid,5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]-
CID 19849814
2-(7-(4-Cyclopentyl-3-(trifluoromethyl)benzyloxy)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl)acetic Acid
CID 46174905
2-[8-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-1-yl]acetic acid
CID 49872979

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]indole-2-carboxylic acid?
The IUPAC name of 1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]indole-2-carboxylic acid (CID 21364300) is 1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]indole-2-carboxylic acid?
The canonical SMILES for 1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]indole-2-carboxylic acid is O=C(O)c1cc2ccccc2n1Cc1ccc(COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]indole-2-carboxylic acid?
The InChIKey is OGFBPSUSECTQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F6NO3/c26-24(27,28)18-10-19(25(29,30)31)12-20(11-18)35-14-16-7-5-15(6-8-16)13-32-21-4-2-1-3-17(21)9-22(32)23(33)34/h1-12H,13-14H2,(H,33,34).
What are the key properties of 1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]indole-2-carboxylic acid?
1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]indole-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-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 21364300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).