2-[3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propoxy]acetic acid

C25H26ClN3O5 — CID 44546860

IUPAC2-[3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propoxy]acetic acid
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c(CCCOCC(=O)O)cn(C)c34)no2)cc1Cl
InChIInChI=1S/C25H26ClN3O5/c1-15(2)33-21-10-9-16(12-20(21)26)25-27-24(28-34-25)19-8-4-7-18-17(13-29(3)23(18)19)6-5-11-32-14-22(30)31/h4,7-10,12-13,15H,5-6,11,14H2,1-3H3,(H,30,31)
InChIKeyNYUSCXYOKMPNRN-UHFFFAOYSA-N
MW483.95 g/mol
LogP5.37
Rot. Bonds10

About 2-[3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propoxy]acetic acid

2-[3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propoxy]acetic acid (PubChem CID 44546860) has the molecular formula C25H26ClN3O5 and a molecular weight of 483.95 g/mol. Its IUPAC name is 2-[3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propoxy]acetic acid
PubChem CID44546860
Molecular FormulaC25H26ClN3O5
Molecular Weight483.95 g/mol
Exact Mass483.16
IUPAC Name2-[3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propoxy]acetic acid
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c(CCCOCC(=O)O)cn(C)c34)no2)cc1Cl
InChIInChI=1S/C25H26ClN3O5/c1-15(2)33-21-10-9-16(12-20(21)26)25-27-24(28-34-25)19-8-4-7-18-17(13-29(3)23(18)19)6-5-11-32-14-22(30)31/h4,7-10,12-13,15H,5-6,11,14H2,1-3H3,(H,30,31)
InChIKeyNYUSCXYOKMPNRN-UHFFFAOYSA-N
XLogP5.37
TPSA99.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.95
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]ethyl]piperidine-4-carboxylic acid
CID 44549033
2-methylpropyl 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoate
CID 67025228
ethyl 3-[2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]ethylamino]propanoate
CID 59146046
trans-(1R,2R)-2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]cyclopropane-1-carboxylic acid
CID 44548222
cis-methyl (1R,2S)-2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]cyclopropane-1-carboxylate
CID 59146097
5-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-2-yl]hexanoic acid
CID 67262076
5-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyphenyl]pentan-2-one
CID 68635032
tert-butyl 3-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoate
CID 67025232
3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-yl]propanoic acid
CID 58222449
2-[[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl-methylamino]acetic acid
CID 44548575
ethyl 3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-2-yl]propanoate
CID 59316733
methyl 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoate
CID 67025312

Frequently Asked Questions

What is the IUPAC name of 2-[3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propoxy]acetic acid?
The IUPAC name of 2-[3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propoxy]acetic acid (CID 44546860) is 2-[3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propoxy]acetic acid.
What is the SMILES notation for 2-[3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propoxy]acetic acid?
The canonical SMILES for 2-[3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propoxy]acetic acid is CC(C)Oc1ccc(-c2nc(-c3cccc4c(CCCOCC(=O)O)cn(C)c34)no2)cc1Cl.
What is the InChIKey of 2-[3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propoxy]acetic acid?
The InChIKey is NYUSCXYOKMPNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O5/c1-15(2)33-21-10-9-16(12-20(21)26)25-27-24(28-34-25)19-8-4-7-18-17(13-29(3)23(18)19)6-5-11-32-14-22(30)31/h4,7-10,12-13,15H,5-6,11,14H2,1-3H3,(H,30,31).
What are the key properties of 2-[3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propoxy]acetic acid?
2-[3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propoxy]acetic acid has a molecular weight of 483.95 g/mol, XLogP of 5.37, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propoxy]acetic acid is sourced from PubChem (CID 44546860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).