1-[2-hydroxy-3-(4-phenoxyphenoxy)propyl]-3-(2-methylpropanoyl)indole-5-carboxylic acid

C28H27NO6 — CID 46868635

IUPAC1-[2-hydroxy-3-(4-phenoxyphenoxy)propyl]-3-(2-methylpropanoyl)indole-5-carboxylic acid
SMILESCC(C)C(=O)c1cn(CC(O)COc2ccc(Oc3ccccc3)cc2)c2ccc(C(=O)O)cc12
InChIInChI=1S/C28H27NO6/c1-18(2)27(31)25-16-29(26-13-8-19(28(32)33)14-24(25)26)15-20(30)17-34-21-9-11-23(12-10-21)35-22-6-4-3-5-7-22/h3-14,16,18,20,30H,15,17H2,1-2H3,(H,32,33)
InChIKeyBOEJDYFVYZETDG-UHFFFAOYSA-N
MW473.53 g/mol
LogP5.41
Rot. Bonds10

About 1-[2-hydroxy-3-(4-phenoxyphenoxy)propyl]-3-(2-methylpropanoyl)indole-5-carboxylic acid

1-[2-hydroxy-3-(4-phenoxyphenoxy)propyl]-3-(2-methylpropanoyl)indole-5-carboxylic acid (PubChem CID 46868635) has the molecular formula C28H27NO6 and a molecular weight of 473.53 g/mol. Its IUPAC name is 1-[2-hydroxy-3-(4-phenoxyphenoxy)propyl]-3-(2-methylpropanoyl)indole-5-carboxylic acid.

Molecular Properties

Compound Name1-[2-hydroxy-3-(4-phenoxyphenoxy)propyl]-3-(2-methylpropanoyl)indole-5-carboxylic acid
PubChem CID46868635
Molecular FormulaC28H27NO6
Molecular Weight473.53 g/mol
Exact Mass473.18
IUPAC Name1-[2-hydroxy-3-(4-phenoxyphenoxy)propyl]-3-(2-methylpropanoyl)indole-5-carboxylic acid
SMILESCC(C)C(=O)c1cn(CC(O)COc2ccc(Oc3ccccc3)cc2)c2ccc(C(=O)O)cc12
InChIInChI=1S/C28H27NO6/c1-18(2)27(31)25-16-29(26-13-8-19(28(32)33)14-24(25)26)15-20(30)17-34-21-9-11-23(12-10-21)35-22-6-4-3-5-7-22/h3-14,16,18,20,30H,15,17H2,1-2H3,(H,32,33)
InChIKeyBOEJDYFVYZETDG-UHFFFAOYSA-N
XLogP5.41
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-O-tert-butyl 3-O-methyl 1-[3-(4-decoxyphenoxy)-2-hydroxypropyl]indole-3,5-dicarboxylate
CID 11577843
tert-butyl 1-[2-hydroxy-3-(4-methylphenoxy)propyl]indole-3-carboxylate
CID 70966463
3-(phenoxymethyl)-1-propan-2-ylindole-5-carboxylic acid
CID 117175773
methyl 4-[(2S)-3-(3-formylindol-1-yl)-2-hydroxypropoxy]benzoate
CID 40542272
(2-hydroxy-3-phenoxypropyl) 4-[4-(2-hydroxy-3-phenoxypropoxy)carbonylphenoxy]benzoate
CID 59866995
3-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid
CID 3130415
(2R)-1-(4-chlorophenoxy)-3-[3-(hydroxymethyl)indol-1-yl]propan-2-ol
CID 40501058
3-[(2R)-3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid
CID 1120298
benzoic acid;1-phenoxypropan-2-ol
CID 70185912
(2S)-1-(3,6-dibromocarbazol-9-yl)-3-phenoxypropan-2-ol
CID 52916664
4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]benzoic acid
CID 3151266
4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]benzoic acid
CID 40563095

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-(4-phenoxyphenoxy)propyl]-3-(2-methylpropanoyl)indole-5-carboxylic acid?
The IUPAC name of 1-[2-hydroxy-3-(4-phenoxyphenoxy)propyl]-3-(2-methylpropanoyl)indole-5-carboxylic acid (CID 46868635) is 1-[2-hydroxy-3-(4-phenoxyphenoxy)propyl]-3-(2-methylpropanoyl)indole-5-carboxylic acid.
What is the SMILES notation for 1-[2-hydroxy-3-(4-phenoxyphenoxy)propyl]-3-(2-methylpropanoyl)indole-5-carboxylic acid?
The canonical SMILES for 1-[2-hydroxy-3-(4-phenoxyphenoxy)propyl]-3-(2-methylpropanoyl)indole-5-carboxylic acid is CC(C)C(=O)c1cn(CC(O)COc2ccc(Oc3ccccc3)cc2)c2ccc(C(=O)O)cc12.
What is the InChIKey of 1-[2-hydroxy-3-(4-phenoxyphenoxy)propyl]-3-(2-methylpropanoyl)indole-5-carboxylic acid?
The InChIKey is BOEJDYFVYZETDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO6/c1-18(2)27(31)25-16-29(26-13-8-19(28(32)33)14-24(25)26)15-20(30)17-34-21-9-11-23(12-10-21)35-22-6-4-3-5-7-22/h3-14,16,18,20,30H,15,17H2,1-2H3,(H,32,33).
What are the key properties of 1-[2-hydroxy-3-(4-phenoxyphenoxy)propyl]-3-(2-methylpropanoyl)indole-5-carboxylic acid?
1-[2-hydroxy-3-(4-phenoxyphenoxy)propyl]-3-(2-methylpropanoyl)indole-5-carboxylic acid has a molecular weight of 473.53 g/mol, XLogP of 5.41, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-(4-phenoxyphenoxy)propyl]-3-(2-methylpropanoyl)indole-5-carboxylic acid is sourced from PubChem (CID 46868635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).