methyl 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoate

C23H22ClN3O4 — CID 67025312

IUPACmethyl 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoate
SMILESCOC(=O)CCc1c[nH]c2c(-c3noc(-c4ccc(OC(C)C)c(Cl)c4)n3)cccc12
InChIInChI=1S/C23H22ClN3O4/c1-13(2)30-19-9-7-14(11-18(19)24)23-26-22(27-31-23)17-6-4-5-16-15(12-25-21(16)17)8-10-20(28)29-3/h4-7,9,11-13,25H,8,10H2,1-3H3
InChIKeyZJVBQPRHZDELJW-UHFFFAOYSA-N
MW439.90 g/mol
LogP5.43
Rot. Bonds7

About methyl 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoate

methyl 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoate (PubChem CID 67025312) has the molecular formula C23H22ClN3O4 and a molecular weight of 439.90 g/mol. Its IUPAC name is methyl 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoate
PubChem CID67025312
Molecular FormulaC23H22ClN3O4
Molecular Weight439.90 g/mol
Exact Mass439.13
IUPAC Namemethyl 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoate
SMILESCOC(=O)CCc1c[nH]c2c(-c3noc(-c4ccc(OC(C)C)c(Cl)c4)n3)cccc12
InChIInChI=1S/C23H22ClN3O4/c1-13(2)30-19-9-7-14(11-18(19)24)23-26-22(27-31-23)17-6-4-5-16-15(12-25-21(16)17)8-10-20(28)29-3/h4-7,9,11-13,25H,8,10H2,1-3H3
InChIKeyZJVBQPRHZDELJW-UHFFFAOYSA-N
XLogP5.43
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.90
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
3-[[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indole-3-carbonyl]-methylamino]propanoic acid
CID 44546704
2-methylpropyl 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoate
CID 67025228
5-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyphenyl]pentan-2-one
CID 68635032
methyl 5-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]pentanoate
CID 67236113
3-[7-[5-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid
CID 44547605
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
5-(3-chloro-4-propan-2-yloxyphenyl)-3-(1H-indol-4-yl)-1,2,4-oxadiazole
CID 141211740
3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-yl]propanoic acid
CID 58222449
ethyl 3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-2-yl]propanoate
CID 59316733
5-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-2-yl]hexanoic acid
CID 67262076
3-(3-bromo-2-methylphenyl)-5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
CID 67290027

Frequently Asked Questions

What is the IUPAC name of methyl 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoate?
The IUPAC name of methyl 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoate (CID 67025312) is methyl 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoate?
The canonical SMILES for methyl 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoate is COC(=O)CCc1c[nH]c2c(-c3noc(-c4ccc(OC(C)C)c(Cl)c4)n3)cccc12.
What is the InChIKey of methyl 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoate?
The InChIKey is ZJVBQPRHZDELJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O4/c1-13(2)30-19-9-7-14(11-18(19)24)23-26-22(27-31-23)17-6-4-5-16-15(12-25-21(16)17)8-10-20(28)29-3/h4-7,9,11-13,25H,8,10H2,1-3H3.
What are the key properties of methyl 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoate?
methyl 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoate has a molecular weight of 439.90 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoate is sourced from PubChem (CID 67025312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).