sodium 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate

C22H19ClN3NaO4 — CID 66677340

IUPACsodium 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate
SMILESCC(C)Oc1ccc(-c2nc(-c3ccc4c(ccn4CCC(=O)[O-])c3)no2)cc1Cl.[Na+]
InChIInChI=1S/C22H20ClN3O4.Na/c1-13(2)29-19-6-4-16(12-17(19)23)22-24-21(25-30-22)15-3-5-18-14(11-15)7-9-26(18)10-8-20(27)28;/h3-7,9,11-13H,8,10H2,1-2H3,(H,27,28);/q;+1/p-1
InChIKeyNUUSCTIFXXEOMI-UHFFFAOYSA-M
MW447.85 g/mol
LogP0.94
Rot. Bonds7

About sodium 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate

sodium 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate (PubChem CID 66677340) has the molecular formula C22H19ClN3NaO4 and a molecular weight of 447.85 g/mol. Its IUPAC name is sodium 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate.

Molecular Properties

Compound Namesodium 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate
PubChem CID66677340
Molecular FormulaC22H19ClN3NaO4
Molecular Weight447.85 g/mol
Exact Mass447.10
IUPAC Namesodium 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate
SMILESCC(C)Oc1ccc(-c2nc(-c3ccc4c(ccn4CCC(=O)[O-])c3)no2)cc1Cl.[Na+]
InChIInChI=1S/C22H20ClN3O4.Na/c1-13(2)29-19-6-4-16(12-17(19)23)22-24-21(25-30-22)15-3-5-18-14(11-15)7-9-26(18)10-8-20(27)28;/h3-7,9,11-13H,8,10H2,1-2H3,(H,27,28);/q;+1/p-1
InChIKeyNUUSCTIFXXEOMI-UHFFFAOYSA-M
XLogP0.94
TPSA93.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.85
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate
CID 59318418
5-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]isoindole-2-carboxylic acid
CID 67230085
ethyl 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-2-yl]propanoate
CID 67094462
sodium 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate
CID 66677146
5-[3-[1-(3-oxopropyl)indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 88569991
3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]-2,2-dimethylpropanoic acid
CID 25060205
3-[6-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-quinolin-1-yl]propanoic acid
CID 53247301
sodium 3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate
CID 59318357
3-[2-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]hydrazinyl]propanoic acid
CID 143701887
3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]propanoyl 5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indole-2-carboxylate
CID 87241399
5-[4-(azetidin-1-ylmethyl)phenyl]-3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
CID 141206756
methyl (E)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]prop-2-enoate
CID 67231102

Frequently Asked Questions

What is the IUPAC name of sodium 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate?
The IUPAC name of sodium 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate (CID 66677340) is sodium 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate.
What is the SMILES notation for sodium 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate?
The canonical SMILES for sodium 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate is CC(C)Oc1ccc(-c2nc(-c3ccc4c(ccn4CCC(=O)[O-])c3)no2)cc1Cl.[Na+].
What is the InChIKey of sodium 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate?
The InChIKey is NUUSCTIFXXEOMI-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H20ClN3O4.Na/c1-13(2)29-19-6-4-16(12-17(19)23)22-24-21(25-30-22)15-3-5-18-14(11-15)7-9-26(18)10-8-20(27)28;/h3-7,9,11-13H,8,10H2,1-2H3,(H,27,28);/q;+1/p-1.
What are the key properties of sodium 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate?
sodium 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate has a molecular weight of 447.85 g/mol, XLogP of 0.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate is sourced from PubChem (CID 66677340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).