2-methylpropyl 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoate

C27H30ClN3O4 — CID 67025228

IUPAC2-methylpropyl 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoate
SMILESCC(C)COC(=O)CCc1cn(C)c2c(-c3noc(-c4ccc(OC(C)C)c(Cl)c4)n3)cccc12
InChIInChI=1S/C27H30ClN3O4/c1-16(2)15-33-24(32)12-10-19-14-31(5)25-20(19)7-6-8-21(25)26-29-27(35-30-26)18-9-11-23(22(28)13-18)34-17(3)4/h6-9,11,13-14,16-17H,10,12,15H2,1-5H3
InChIKeyYLPTXPLGXRXWSV-UHFFFAOYSA-N
MW496.01 g/mol
LogP6.47
Rot. Bonds9

About 2-methylpropyl 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoate

2-methylpropyl 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoate (PubChem CID 67025228) has the molecular formula C27H30ClN3O4 and a molecular weight of 496.01 g/mol. Its IUPAC name is 2-methylpropyl 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoate.

Molecular Properties

Compound Name2-methylpropyl 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoate
PubChem CID67025228
Molecular FormulaC27H30ClN3O4
Molecular Weight496.01 g/mol
Exact Mass495.19
IUPAC Name2-methylpropyl 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoate
SMILESCC(C)COC(=O)CCc1cn(C)c2c(-c3noc(-c4ccc(OC(C)C)c(Cl)c4)n3)cccc12
InChIInChI=1S/C27H30ClN3O4/c1-16(2)15-33-24(32)12-10-19-14-31(5)25-20(19)7-6-8-21(25)26-29-27(35-30-26)18-9-11-23(22(28)13-18)34-17(3)4/h6-9,11,13-14,16-17H,10,12,15H2,1-5H3
InChIKeyYLPTXPLGXRXWSV-UHFFFAOYSA-N
XLogP6.47
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.01
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
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
tert-butyl 3-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoate
CID 67025232
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
methyl 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoate
CID 67025312
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
ethyl 3-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-2-yl]propanoate
CID 59316733
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-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-yl]propanoic acid
CID 58222449
ethyl 3-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]propanoate
CID 67289199

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoate?
The IUPAC name of 2-methylpropyl 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoate (CID 67025228) is 2-methylpropyl 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoate.
What is the SMILES notation for 2-methylpropyl 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoate?
The canonical SMILES for 2-methylpropyl 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoate is CC(C)COC(=O)CCc1cn(C)c2c(-c3noc(-c4ccc(OC(C)C)c(Cl)c4)n3)cccc12.
What is the InChIKey of 2-methylpropyl 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoate?
The InChIKey is YLPTXPLGXRXWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O4/c1-16(2)15-33-24(32)12-10-19-14-31(5)25-20(19)7-6-8-21(25)26-29-27(35-30-26)18-9-11-23(22(28)13-18)34-17(3)4/h6-9,11,13-14,16-17H,10,12,15H2,1-5H3.
What are the key properties of 2-methylpropyl 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoate?
2-methylpropyl 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoate has a molecular weight of 496.01 g/mol, XLogP of 6.47, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoate is sourced from PubChem (CID 67025228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).