5-[3-chloro-5-[5-(3-chloro-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]pentanoic acid

C21H17Cl2N3O4 — CID 174584730

IUPAC5-[3-chloro-5-[5-(3-chloro-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]pentanoic acid
SMILESO=C(O)CCCCn1cc(Cl)c2cc(-c3noc(-c4ccc(O)c(Cl)c4)n3)ccc21
InChIInChI=1S/C21H17Cl2N3O4/c22-15-10-13(5-7-18(15)27)21-24-20(25-30-21)12-4-6-17-14(9-12)16(23)11-26(17)8-2-1-3-19(28)29/h4-7,9-11,27H,1-3,8H2,(H,28,29)
InChIKeySGCNJTLGWWMTIS-UHFFFAOYSA-N
MW446.29 g/mol
LogP5.63
Rot. Bonds7

About 5-[3-chloro-5-[5-(3-chloro-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]pentanoic acid

5-[3-chloro-5-[5-(3-chloro-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]pentanoic acid (PubChem CID 174584730) has the molecular formula C21H17Cl2N3O4 and a molecular weight of 446.29 g/mol. Its IUPAC name is 5-[3-chloro-5-[5-(3-chloro-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-[3-chloro-5-[5-(3-chloro-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]pentanoic acid
PubChem CID174584730
Molecular FormulaC21H17Cl2N3O4
Molecular Weight446.29 g/mol
Exact Mass445.06
IUPAC Name5-[3-chloro-5-[5-(3-chloro-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]pentanoic acid
SMILESO=C(O)CCCCn1cc(Cl)c2cc(-c3noc(-c4ccc(O)c(Cl)c4)n3)ccc21
InChIInChI=1S/C21H17Cl2N3O4/c22-15-10-13(5-7-18(15)27)21-24-20(25-30-21)12-4-6-17-14(9-12)16(23)11-26(17)8-2-1-3-19(28)29/h4-7,9-11,27H,1-3,8H2,(H,28,29)
InChIKeySGCNJTLGWWMTIS-UHFFFAOYSA-N
XLogP5.63
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.29
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]pentanoic acid
CID 157411844
2-chloro-4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136888720
3-[2-[3-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]propanoic acid
CID 158955697
3-[6-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
CID 90356469
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
4-[3-[4-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-chlorophenol
CID 167825009
sodium 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate
CID 66677340
3-[2-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]hydrazinyl]propanoic acid
CID 143701887
5-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]isoindole-2-carboxylic acid
CID 67230085
5-(3-chloro-4-fluorophenyl)-3-(1-ethylbenzimidazol-5-yl)-1,2,4-oxadiazole
CID 53030909
5-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-2-yl]hexanoic acid
CID 67262076
2-[[5-(3-chloro-4-hydroxyphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136674884

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-5-[5-(3-chloro-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]pentanoic acid?
The IUPAC name of 5-[3-chloro-5-[5-(3-chloro-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]pentanoic acid (CID 174584730) is 5-[3-chloro-5-[5-(3-chloro-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]pentanoic acid.
What is the SMILES notation for 5-[3-chloro-5-[5-(3-chloro-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]pentanoic acid?
The canonical SMILES for 5-[3-chloro-5-[5-(3-chloro-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]pentanoic acid is O=C(O)CCCCn1cc(Cl)c2cc(-c3noc(-c4ccc(O)c(Cl)c4)n3)ccc21.
What is the InChIKey of 5-[3-chloro-5-[5-(3-chloro-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]pentanoic acid?
The InChIKey is SGCNJTLGWWMTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O4/c22-15-10-13(5-7-18(15)27)21-24-20(25-30-21)12-4-6-17-14(9-12)16(23)11-26(17)8-2-1-3-19(28)29/h4-7,9-11,27H,1-3,8H2,(H,28,29).
What are the key properties of 5-[3-chloro-5-[5-(3-chloro-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]pentanoic acid?
5-[3-chloro-5-[5-(3-chloro-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]pentanoic acid has a molecular weight of 446.29 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-5-[5-(3-chloro-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]pentanoic acid is sourced from PubChem (CID 174584730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).