3-[2-(naphthalen-2-ylmethyl)-1H-indol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoic acid

C24H20F3NO3 — CID 44601453

IUPAC3-[2-(naphthalen-2-ylmethyl)-1H-indol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoic acid
SMILESO=C(O)C(Cc1ccc2[nH]c(Cc3ccc4ccccc4c3)cc2c1)OCC(F)(F)F
InChIInChI=1S/C24H20F3NO3/c25-24(26,27)14-31-22(23(29)30)12-16-6-8-21-19(10-16)13-20(28-21)11-15-5-7-17-3-1-2-4-18(17)9-15/h1-10,13,22,28H,11-12,14H2,(H,29,30)
InChIKeyBVNYZRBKTFMFCP-UHFFFAOYSA-N
MW427.42 g/mol
LogP5.49
Rot. Bonds7

About 3-[2-(naphthalen-2-ylmethyl)-1H-indol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoic acid

3-[2-(naphthalen-2-ylmethyl)-1H-indol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoic acid (PubChem CID 44601453) has the molecular formula C24H20F3NO3 and a molecular weight of 427.42 g/mol. Its IUPAC name is 3-[2-(naphthalen-2-ylmethyl)-1H-indol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoic acid.

Molecular Properties

Compound Name3-[2-(naphthalen-2-ylmethyl)-1H-indol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoic acid
PubChem CID44601453
Molecular FormulaC24H20F3NO3
Molecular Weight427.42 g/mol
Exact Mass427.14
IUPAC Name3-[2-(naphthalen-2-ylmethyl)-1H-indol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoic acid
SMILESO=C(O)C(Cc1ccc2[nH]c(Cc3ccc4ccccc4c3)cc2c1)OCC(F)(F)F
InChIInChI=1S/C24H20F3NO3/c25-24(26,27)14-31-22(23(29)30)12-16-6-8-21-19(10-16)13-20(28-21)11-15-5-7-17-3-1-2-4-18(17)9-15/h1-10,13,22,28H,11-12,14H2,(H,29,30)
InChIKeyBVNYZRBKTFMFCP-UHFFFAOYSA-N
XLogP5.49
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.42
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-benzyl-1H-indol-5-yl)-2-ethoxypropanoic acid
CID 44625054
ethyl (Z)-3-[2-(naphthalen-2-ylmethyl)-1H-indol-5-yl]-2-(2,2,2-trifluoroethoxy)prop-2-enoate
CID 53309727
3-[4-[2-[3-(hydroxymethyl)phenyl]-2-oxoethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid
CID 118902164
(2R)-2-naphthalen-2-yloxy-3-(4-phenoxyphenyl)propanoic acid
CID 100545011
(2R)-3-(4-ethylphenyl)-2-naphthalen-2-yloxypropanoic acid
CID 100530574
3-naphthalen-2-yl-2-trimethylsilylpropanoic acid
CID 101099223
(2R)-2-(3,5-dimethylbenzoyl)oxy-3-naphthalen-2-ylpropanoic acid
CID 152927678
methyl 2-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indole-5-carboxylate
CID 130432952
(2S)-3-(3,4-dimethylphenyl)-2-naphthalen-2-yloxypropanoic acid
CID 100528680
2-(1-carboxy-2-phenylethoxy)-3-phenylpropanoic acid
CID 142766053
2-[5-(trifluoromethoxy)-1H-indol-2-yl]acetic acid
CID 68638607
2-naphthalen-1-yloxy-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 133245707

Frequently Asked Questions

What is the IUPAC name of 3-[2-(naphthalen-2-ylmethyl)-1H-indol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoic acid?
The IUPAC name of 3-[2-(naphthalen-2-ylmethyl)-1H-indol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoic acid (CID 44601453) is 3-[2-(naphthalen-2-ylmethyl)-1H-indol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoic acid.
What is the SMILES notation for 3-[2-(naphthalen-2-ylmethyl)-1H-indol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoic acid?
The canonical SMILES for 3-[2-(naphthalen-2-ylmethyl)-1H-indol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoic acid is O=C(O)C(Cc1ccc2[nH]c(Cc3ccc4ccccc4c3)cc2c1)OCC(F)(F)F.
What is the InChIKey of 3-[2-(naphthalen-2-ylmethyl)-1H-indol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoic acid?
The InChIKey is BVNYZRBKTFMFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO3/c25-24(26,27)14-31-22(23(29)30)12-16-6-8-21-19(10-16)13-20(28-21)11-15-5-7-17-3-1-2-4-18(17)9-15/h1-10,13,22,28H,11-12,14H2,(H,29,30).
What are the key properties of 3-[2-(naphthalen-2-ylmethyl)-1H-indol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoic acid?
3-[2-(naphthalen-2-ylmethyl)-1H-indol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoic acid has a molecular weight of 427.42 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(naphthalen-2-ylmethyl)-1H-indol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoic acid is sourced from PubChem (CID 44601453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).